1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol

C20H32O3 — CID 132961519

IUPAC1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)(C(O)CO)C=C3C=C[C@@H]12
InChIInChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h5-6,11,14-17,21-23H,7-10,12H2,1-4H3/t14-,15-,16-,17?,19+,20+/m0/s1
InChIKeyZVUVZLPXEJYHQB-ZMXGUIOYSA-N
MW320.47 g/mol
LogP3.06
Rot. Bonds2

About 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol

1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol (PubChem CID 132961519) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID132961519
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)(C(O)CO)C=C3C=C[C@@H]12
InChIInChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h5-6,11,14-17,21-23H,7-10,12H2,1-4H3/t14-,15-,16-,17?,19+,20+/m0/s1
InChIKeyZVUVZLPXEJYHQB-ZMXGUIOYSA-N
XLogP3.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
CID 154827882
(1R)-1-[(2S,4aS,4bS,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 163044807
(1R)-1-[(2S,4aR,4bS,5S,8aR)-5-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 100967714
1-[(2S,4bS,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 146159101
(1R)-1-[(2S,4aS,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 162893127
(1S)-1-[(2R,4aS,4bR,6R,8S,8aR)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 171666828
(1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 162893126
1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
CID 163002252
1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 102051967
(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57032463
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 162963359

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol (CID 132961519) is 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)(C(O)CO)C=C3C=C[C@@H]12.
What is the InChIKey of 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
The InChIKey is ZVUVZLPXEJYHQB-ZMXGUIOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h5-6,11,14-17,21-23H,7-10,12H2,1-4H3/t14-,15-,16-,17?,19+,20+/m0/s1.
What are the key properties of 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol has a molecular weight of 320.47 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol is sourced from PubChem (CID 132961519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).