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

C21H32O2 — CID 22846448

IUPAC(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)[C@H](C)C[C@H]3[C@H]12
InChIInChI=1S/C21H32O2/c1-12-9-14-11-15(22)5-7-20(14,3)16-6-8-21(4)17(18(12)16)10-13(2)19(21)23/h11-13,16-19,23H,5-10H2,1-4H3/t12-,13-,16+,17+,18-,19+,20+,21+/m1/s1
InChIKeyGSAWZKIOLPROLN-ZSFCXUNCSA-N
MW316.49 g/mol
LogP4.37
Rot. Bonds

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

(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22846448) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22846448
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)[C@H](C)C[C@H]3[C@H]12
InChIInChI=1S/C21H32O2/c1-12-9-14-11-15(22)5-7-20(14,3)16-6-8-21(4)17(18(12)16)10-13(2)19(21)23/h11-13,16-19,23H,5-10H2,1-4H3/t12-,13-,16+,17+,18-,19+,20+,21+/m1/s1
InChIKeyGSAWZKIOLPROLN-ZSFCXUNCSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-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

(7S,8R,9S,10R,13S,14S,17S)-17-methoxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70562741
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
(7R,8R,9S,10R,13S,14S,16R)-16-bromo-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57298759
(8R,9R,10R,13S,14S)-16-bromo-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57485476
(8S,9S,10R,13S,14S,17R)-17-ethynyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87993317
(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
CID 11682704
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57025711

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22846448) is (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)[C@H](C)C[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GSAWZKIOLPROLN-ZSFCXUNCSA-N. The full InChI is InChI=1S/C21H32O2/c1-12-9-14-11-15(22)5-7-20(14,3)16-6-8-21(4)17(18(12)16)10-13(2)19(21)23/h11-13,16-19,23H,5-10H2,1-4H3/t12-,13-,16+,17+,18-,19+,20+,21+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 316.49 g/mol, XLogP of 4.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22846448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).