(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H36O2 — CID 90900973

IUPAC(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cc(C5C6CC7CC(C6)CC5C7)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H36O2/c1-28-7-6-20-21(24(28)4-5-26(28)30)3-2-17-13-25(29)23(14-22(17)20)27-18-9-15-8-16(11-18)12-19(27)10-15/h13-16,18-21,24,27,29H,2-12H2,1H3/t15?,16?,18?,19?,20-,21+,24-,27?,28-/m0/s1
InChIKeyPRDBIMNVCFCMFB-KMPUNIEGSA-N
MW404.59 g/mol
LogP6.36
Rot. Bonds1

About (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 90900973) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID90900973
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cc(C5C6CC7CC(C6)CC5C7)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H36O2/c1-28-7-6-20-21(24(28)4-5-26(28)30)3-2-17-13-25(29)23(14-22(17)20)27-18-9-15-8-16(11-18)12-19(27)10-15/h13-16,18-21,24,27,29H,2-12H2,1H3/t15?,16?,18?,19?,20-,21+,24-,27?,28-/m0/s1
InChIKeyPRDBIMNVCFCMFB-KMPUNIEGSA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10222912
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143147661
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(13S)-3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59711612
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S)-2-tert-butyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 157490712
ethane;3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143111193
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 90900973) is (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4cc(C5C6CC7CC(C6)CC5C7)c(O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is PRDBIMNVCFCMFB-KMPUNIEGSA-N. The full InChI is InChI=1S/C28H36O2/c1-28-7-6-20-21(24(28)4-5-26(28)30)3-2-17-13-25(29)23(14-22(17)20)27-18-9-15-8-16(11-18)12-19(27)10-15/h13-16,18-21,24,27,29H,2-12H2,1H3/t15?,16?,18?,19?,20-,21+,24-,27?,28-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 404.59 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90900973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).