(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C20H32O3 — CID 70819814

IUPAC(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CC2C3CCC(=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)CC12O
InChIInChI=1S/C20H32O3/c1-12-10-14-15-4-5-17(22)18(15,2)8-7-16(14)19(3)9-6-13(21)11-20(12,19)23/h12-16,21,23H,4-11H2,1-3H3/t12-,13+,14?,15?,16?,18+,19-,20?/m1/s1
InChIKeyHVVNSZIJAFOWIY-FCMVDABOSA-N
MW320.47 g/mol
LogP3.32
Rot. Bonds

About (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 70819814) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID70819814
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CC2C3CCC(=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)CC12O
InChIInChI=1S/C20H32O3/c1-12-10-14-15-4-5-17(22)18(15,2)8-7-16(14)19(3)9-6-13(21)11-20(12,19)23/h12-16,21,23H,4-11H2,1-3H3/t12-,13+,14?,15?,16?,18+,19-,20?/m1/s1
InChIKeyHVVNSZIJAFOWIY-FCMVDABOSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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CID 11243586
(5R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 23426677
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22296221
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone
CID 99565822
(3Z,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-6,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709506
(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709567
[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
CID 101344707
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 70819814) is (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@@H]1CC2C3CCC(=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)CC12O.
What is the InChIKey of (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is HVVNSZIJAFOWIY-FCMVDABOSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-10-14-15-4-5-17(22)18(15,2)8-7-16(14)19(3)9-6-13(21)11-20(12,19)23/h12-16,21,23H,4-11H2,1-3H3/t12-,13+,14?,15?,16?,18+,19-,20?/m1/s1.
What are the key properties of (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 320.47 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70819814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).