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

C36H56O6 — CID 139037636

IUPAC(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
SMILESCC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C.CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C
InChIInChI=1S/2C18H28O3/c2*1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h2*12,14,20-21H,5-10H2,1-4H3/t2*12-,14-,16-,17+,18-/m00/s1
InChIKeyBMIQITHZMDBFIG-AORMWVHYSA-N
MW584.84 g/mol
LogP7.53
Rot. Bonds

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

(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one (PubChem CID 139037636) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
PubChem CID139037636
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
SMILESCC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C.CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C
InChIInChI=1S/2C18H28O3/c2*1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h2*12,14,20-21H,5-10H2,1-4H3/t2*12-,14-,16-,17+,18-/m00/s1
InChIKeyBMIQITHZMDBFIG-AORMWVHYSA-N
XLogP7.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one with MolForge

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Related Compounds

(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
(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
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163014033
(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
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 163609244
(4aS,4bR,7R,8aR,10aR)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 162947704
(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
CID 142332574
(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 145439269
4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
CID 75231336
(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230574

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
The IUPAC name of (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one (CID 139037636) is (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-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,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
The canonical SMILES for (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one is CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C.CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C.
What is the InChIKey of (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
The InChIKey is BMIQITHZMDBFIG-AORMWVHYSA-N. The full InChI is InChI=1S/2C18H28O3/c2*1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h2*12,14,20-21H,5-10H2,1-4H3/t2*12-,14-,16-,17+,18-/m00/s1.
What are the key properties of (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one?
(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one has a molecular weight of 584.84 g/mol, XLogP of 7.53, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one is sourced from PubChem (CID 139037636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).