(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

C20H32O3 — CID 46223441

IUPAC(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
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CC[C@](C)([C@@H](O)CO)C[C@@H]3CC[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/h7,13,15,17,21,23H,5-6,8-12H2,1-4H3/t13-,15-,17-,19-,20+/m0/s1
InChIKeyJVWZWSDWGZGHPG-HRSMJWBKSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds2

About (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

(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 (PubChem CID 46223441) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46223441
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CC[C@](C)([C@@H](O)CO)C[C@@H]3CC[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/h7,13,15,17,21,23H,5-6,8-12H2,1-4H3/t13-,15-,17-,19-,20+/m0/s1
InChIKeyJVWZWSDWGZGHPG-HRSMJWBKSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 101438013
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
(4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163087625
4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217
7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
CID 162809707
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66641667
(5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162936084
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(=O)CC[C@]2(C)C3=CC[C@](C)([C@@H](O)CO)C[C@@H]3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JVWZWSDWGZGHPG-HRSMJWBKSA-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/h7,13,15,17,21,23H,5-6,8-12H2,1-4H3/t13-,15-,17-,19-,20+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 46223441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).