Hopene II

PubChem CID: 12310619

Connections displayed (default: 10).

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Compound Synonyms	Hopene II, 21681-17-4, (3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene, DTXSID20487233, neohop-13(18)-ene, (3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta(a)chrysene, DTXCID20438043, DB-214841, (3R,3ar,5as,5br,7as,11as,11br)-3-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	0.0
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Np Classifier Class	Hopane and Moretane triterpenoids, Neohopane triterpenoids
Deep Smiles	CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))))))C
Heavy Atom Count	30.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Isotope Atom Count	0.0
Molecular Complexity	754.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	(3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	10.2
Gsk 4 400 Rule	False
Molecular Formula	C30H50
Scaffold Graph Node Bond Level	C1CC2=C3CCC4C5CCCCC5CCC4C3CCC2C1
Prediction Swissadme	0.0
Inchi Key	WGNURPYJZZHCBQ-ZNABNZNXSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.9333333333333332
Logs	-7.304
Rotatable Bond Count	1.0
Logd	5.722
Synonyms	neohop-13(18)-ene
Esol Class	Poorly soluble
Functional Groups	CC(C)=C(C)C
Compound Name	Hopene II
Prediction Hob Swissadme	0.0
Exact Mass	410.391
Formal Charge	0.0
Monoisotopic Mass	410.391
Hydrogen Bond Acceptor Count	0.0
Molecular Weight	410.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	7.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-8.771726000000001
Inchi	InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1
Smiles	CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

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92. Outgoing r'ship FOUND_IN to/from Mikania Luetzelburgii (Plant) Rel Props:Reference:
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107. Outgoing r'ship FOUND_IN to/from Pseudodrynaria Coronans (Plant) Rel Props:Reference:ISBN:9788185042084
108. Outgoing r'ship FOUND_IN to/from Pulicaria Crispa (Plant) Rel Props:Reference:
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Hopene II

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Phytochemical Properties

Associated Connections 129

Plant Connections 129