(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C20H30O2 — CID 163800565

IUPAC(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC2C3CCCC3(C)CC(O)C2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C20H30O2/c1-12-9-14-15-5-4-7-19(15,2)11-17(22)18(14)20(3)8-6-13(21)10-16(12)20/h10,12,14-15,17-18,22H,4-9,11H2,1-3H3/t12-,14?,15?,17?,18?,19?,20-/m0/s1
InChIKeyNEOYPGHELBWBAN-MEDWQNFJSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163800565) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID163800565
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC2C3CCCC3(C)CC(O)C2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C20H30O2/c1-12-9-14-15-5-4-7-19(15,2)11-17(22)18(14)20(3)8-6-13(21)10-16(12)20/h10,12,14-15,17-18,22H,4-9,11H2,1-3H3/t12-,14?,15?,17?,18?,19?,20-/m0/s1
InChIKeyNEOYPGHELBWBAN-MEDWQNFJSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6R,8S,9S,10R,11S,13S,14S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572857
(6S,10R,13S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157422152
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 15593642
11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 170794373
(6R,8S,9S,10R,11S,13S,14S,17S)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574497
[2-[(6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568418
2-(11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene)ethyl acetate
CID 4026086
[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70406688
6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713795
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,16,17-trihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88831894
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360389
(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68916269

Frequently Asked Questions

What is the IUPAC name of (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 163800565) is (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@H]1CC2C3CCCC3(C)CC(O)C2[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NEOYPGHELBWBAN-MEDWQNFJSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-9-14-15-5-4-7-19(15,2)11-17(22)18(14)20(3)8-6-13(21)10-16(12)20/h10,12,14-15,17-18,22H,4-9,11H2,1-3H3/t12-,14?,15?,17?,18?,19?,20-/m0/s1.
What are the key properties of (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163800565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).