Ergosta-5,7-dien-3beta-ol

PubChem CID: 5326970

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Compound Synonyms	Ergosta-5,7-dien-3beta-ol, 22,23-Dihydroergosterol, 516-79-0, Dihydroergosterol, Provitamin D4, 5,7-Ergostadienol, 22-dihydroergosterol, AZW48AYG7C, (3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, .delta.5,7-Ergostadienol, 22,23-Dihydroergosterol, non-irradiated, Ergosta-5,7-dien-3.beta.-ol, Ergosta-5,7-dien-3-ol, (3.beta.)-, 24S-Methylcholesta-5,7-dien-3.beta.-ol, (3S,9S,10R,13R,14R,17R)-17-((2R,5S)-5,6-DIMETHYLHEPTAN-2-YL)-10,13-DIMETHYL-2,3,4,9,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL, EINECS 208-226-3, 24-Methylcholesta-5,7-dien-3-.beta.-ol, UNII-AZW48AYG7C, delta(5,7)-Ergostadienol, Ergosta-5,7-dien-3-ol #, 5,7-Ergostadien-3.beta.-ol, SCHEMBL5133206, ergosta-5,7-dien-3betabeta-ol, CHEBI:66918, Delta(5,7)-ergostadien-3beta-ol, (3beta)-ergosta-5,7-dien-3-ol, HY-N12595, LMST01031027, .DELTA.5,7-Ergostadien-3.beta.-ol, 24-methylcholesta-5,7-dien-3-beta-ol, 24S-Methylcholesta-5,7-dien-3beta-ol, CS-0997744, (3.BETA.)-ERGOSTA-5,7-DIEN-3-OL, Q27135518
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class	Ergostane steroids
Deep Smiles	O[C@H]CC[C@]C=CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@@H]CC)C))C))))C))))))C))))))))C6))C
Heavy Atom Count	29.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass	Ergostane steroids
Isotope Atom Count	0.0
Molecular Complexity	672.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	8.2
Gsk 4 400 Rule	False
Molecular Formula	C28H46O
Scaffold Graph Node Bond Level	C1=C2CCCCC2C2CCC3CCCC3C2=C1
Prediction Swissadme	0.0
Inchi Key	ZKQRGSXITBHHPC-VVQHAZRASA-N
Silicos It Class	Moderately soluble
Fcsp3	0.8571428571428571
Logs	-6.388
Rotatable Bond Count	5.0
Logd	6.271
Synonyms	22-dehydrocampesterol, ergosta-5,7-dien-3beta-ol
Esol Class	Poorly soluble
Functional Groups	CC1=CC=C(C)CC1, CO
Compound Name	Ergosta-5,7-dien-3beta-ol
Prediction Hob Swissadme	0.0
Exact Mass	398.355
Formal Charge	0.0
Monoisotopic Mass	398.355
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	398.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-7.154085000000002
Inchi	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Smiles	C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Nring	4.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Steroids

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58. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:

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Ergosta-5,7-dien-3beta-ol

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Phytochemical Properties

Associated Connections 58

Plant Connections 58