(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol

C20H32O2 — CID 10913743

IUPAC(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol
SMILESC=CC1=C(C)[C@@H]2CC(O)C3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-5-14-7-8-16-15(13(14)2)11-17(22)18-19(3,12-21)9-6-10-20(16,18)4/h5,15-18,21-22H,1,6-12H2,2-4H3/t15-,16-,17?,18?,19-,20+/m0/s1
InChIKeyBRNVYJSCDJWVGQ-WQMIYZMPSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds2

About (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol

(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol (PubChem CID 10913743) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol.

Molecular Properties

Compound Name(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol
PubChem CID10913743
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol
SMILESC=CC1=C(C)[C@@H]2CC(O)C3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-5-14-7-8-16-15(13(14)2)11-17(22)18-19(3,12-21)9-6-10-20(16,18)4/h5,15-18,21-22H,1,6-12H2,2-4H3/t15-,16-,17?,18?,19-,20+/m0/s1
InChIKeyBRNVYJSCDJWVGQ-WQMIYZMPSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol with MolForge

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Related Compounds

[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 11405267
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162946219
(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
CID 102348738
(1R,2R,3R,4S,5R,9S,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,3-diol
CID 14890256
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 177497802
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol?
The IUPAC name of (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol (CID 10913743) is (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol.
What is the SMILES notation for (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol?
The canonical SMILES for (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol is C=CC1=C(C)[C@@H]2CC(O)C3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol?
The InChIKey is BRNVYJSCDJWVGQ-WQMIYZMPSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-14-7-8-16-15(13(14)2)11-17(22)18-19(3,12-21)9-6-10-20(16,18)4/h5,15-18,21-22H,1,6-12H2,2-4H3/t15-,16-,17?,18?,19-,20+/m0/s1.
What are the key properties of (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol?
(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol is sourced from PubChem (CID 10913743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).