(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one

C20H24O2 — CID 156531437

IUPAC(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3=C(CC[C@]4(C)C[C@H](O)C=C34)[C@@]2(C)C=CC1=O
InChIInChI=1S/C20H24O2/c1-12-15-5-4-14-16(20(15,3)9-7-18(12)22)6-8-19(2)11-13(21)10-17(14)19/h7,9-10,13,21H,4-6,8,11H2,1-3H3/t13-,19-,20+/m1/s1
InChIKeyMDPVGHWNTUOHPK-GBLZOACLSA-N
MW296.41 g/mol
LogP4.03
Rot. Bonds

About (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one

(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 156531437) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID156531437
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3=C(CC[C@]4(C)C[C@H](O)C=C34)[C@@]2(C)C=CC1=O
InChIInChI=1S/C20H24O2/c1-12-15-5-4-14-16(20(15,3)9-7-18(12)22)6-8-19(2)11-13(21)10-17(14)19/h7,9-10,13,21H,4-6,8,11H2,1-3H3/t13-,19-,20+/m1/s1
InChIKeyMDPVGHWNTUOHPK-GBLZOACLSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 159225197
(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 164675356
5,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,5-diene-4,10-dione
CID 14337599
(1S,9R,10S)-10-hydroxy-5,10-dimethyltricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
CID 50922847
(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 162985160
4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 621620
(2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol
CID 129391882
(2Z,4S,6Z,8R,10Z)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 162928689
(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
CID 58913857
3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one
CID 139304781
8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 73238363
(2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 139584287

Frequently Asked Questions

What is the IUPAC name of (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one (CID 156531437) is (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one is CC1=C2CCC3=C(CC[C@]4(C)C[C@H](O)C=C34)[C@@]2(C)C=CC1=O.
What is the InChIKey of (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MDPVGHWNTUOHPK-GBLZOACLSA-N. The full InChI is InChI=1S/C20H24O2/c1-12-15-5-4-14-16(20(15,3)9-7-18(12)22)6-8-19(2)11-13(21)10-17(14)19/h7,9-10,13,21H,4-6,8,11H2,1-3H3/t13-,19-,20+/m1/s1.
What are the key properties of (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 296.41 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 156531437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).