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

C20H32O3 — CID 11110018

IUPAC(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)C3=C(C[C@@](C)([C@H](O)CO)CC3)C(=O)C[C@@H]12
InChIInChI=1S/C20H32O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,17(23)12-21)11-13(14)15(22)10-16(18)20/h16-17,21,23H,5-12H2,1-4H3/t16-,17+,19-,20+/m0/s1
InChIKeyVHQSTIAIPGOSMC-KVPLUYHFSA-N
MW320.47 g/mol
LogP3.63
Rot. Bonds2

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

(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (PubChem CID 11110018) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
PubChem CID11110018
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)C3=C(C[C@@](C)([C@H](O)CO)CC3)C(=O)C[C@@H]12
InChIInChI=1S/C20H32O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,17(23)12-21)11-13(14)15(22)10-16(18)20/h16-17,21,23H,5-12H2,1-4H3/t16-,17+,19-,20+/m0/s1
InChIKeyVHQSTIAIPGOSMC-KVPLUYHFSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one with MolForge

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Related Compounds

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(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 11823711
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
(4aS,10aS)-5,6-dihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 132564323
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 72806393
2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
CID 72745053
(4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162853116
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(4aR,7S,10aR,11bR)-7-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 177499874

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (CID 11110018) is (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is CC1(C)CCC[C@]2(C)C3=C(C[C@@](C)([C@H](O)CO)CC3)C(=O)C[C@@H]12.
What is the InChIKey of (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The InChIKey is VHQSTIAIPGOSMC-KVPLUYHFSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,17(23)12-21)11-13(14)15(22)10-16(18)20/h16-17,21,23H,5-12H2,1-4H3/t16-,17+,19-,20+/m0/s1.
What are the key properties of (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one has a molecular weight of 320.47 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 11110018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).