(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one

C20H32O3 — CID 163032866

IUPAC(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
SMILESCC1=CC(=O)C[C@@H]2[C@@]3(C)CC[C@](C)([C@H](O)CO)C[C@@H]3CC[C@@]12C
InChIInChI=1S/C20H32O3/c1-13-9-15(22)10-16-19(13,3)6-5-14-11-18(2,17(23)12-21)7-8-20(14,16)4/h9,14,16-17,21,23H,5-8,10-12H2,1-4H3/t14-,16-,17+,18-,19-,20-/m0/s1
InChIKeyUBCRZTCACCTRMI-XVAUXIKLSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds2

About (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one

(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one (PubChem CID 163032866) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
PubChem CID163032866
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
SMILESCC1=CC(=O)C[C@@H]2[C@@]3(C)CC[C@](C)([C@H](O)CO)C[C@@H]3CC[C@@]12C
InChIInChI=1S/C20H32O3/c1-13-9-15(22)10-16-19(13,3)6-5-14-11-18(2,17(23)12-21)7-8-20(14,16)4/h9,14,16-17,21,23H,5-8,10-12H2,1-4H3/t14-,16-,17+,18-,19-,20-/m0/s1
InChIKeyUBCRZTCACCTRMI-XVAUXIKLSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 91895306
(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
CID 162898290
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
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(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
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6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
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[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
CID 14395502
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
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(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 129316698
(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione
CID 91935154
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 11659464
(4aS,7S,8aS,10aR)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 46223441

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
The IUPAC name of (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one (CID 163032866) is (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one.
What is the SMILES notation for (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
The canonical SMILES for (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one is CC1=CC(=O)C[C@@H]2[C@@]3(C)CC[C@](C)([C@H](O)CO)C[C@@H]3CC[C@@]12C.
What is the InChIKey of (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
The InChIKey is UBCRZTCACCTRMI-XVAUXIKLSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-9-15(22)10-16-19(13,3)6-5-14-11-18(2,17(23)12-21)7-8-20(14,16)4/h9,14,16-17,21,23H,5-8,10-12H2,1-4H3/t14-,16-,17+,18-,19-,20-/m0/s1.
What are the key properties of (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one has a molecular weight of 320.47 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one is sourced from PubChem (CID 163032866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).