(2S)-2-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

PubChem CID: 10695137

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL479306, BDBM50478898
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	33.0
Isotope Atom Count	0.0
Molecular Complexity	849.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Uniprot Id	Q9YQ12
Iupac Name	(2S)-2-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Nih Violation	False
Prediction Hob	0.0
Xlogp	7.8
Is Pains	False
Molecular Formula	C30H48O3
Prediction Swissadme	0.0
Inchi Key	CGPBVNAIDFBRJG-ZRMZZLDZSA-N
Fcsp3	0.8333333333333334
Logs	-4.489
Rotatable Bond Count	5.0
Logd	5.185
Compound Name	(2S)-2-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Prediction Hob Swissadme	0.0
Exact Mass	456.36
Formal Charge	0.0
Brenk Violation	True
Monoisotopic Mass	456.36
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	456.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Esol	-7.230408200000001
Inchi	InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25-,28+,29-,30+/m0/s1
Smiles	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
Nring	4.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all

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