(6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H36O2 — CID 101078397

IUPAC(6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1[C@@H](C1C=CC=CC=C1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C27H36O2/c1-25-13-10-19(28)16-24(25)20(18-8-6-4-5-7-9-18)17-21-22(25)11-14-26(2)23(21)12-15-27(26,3)29/h4-9,16,18,20-23,29H,10-15,17H2,1-3H3/t20-,21-,22+,23+,25-,26+,27+/m1/s1
InChIKeyNGIFNTOUZWBDLS-WBLKXBLGSA-N
MW392.58 g/mol
LogP5.79
Rot. Bonds1

About (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 101078397) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID101078397
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1[C@@H](C1C=CC=CC=C1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C27H36O2/c1-25-13-10-19(28)16-24(25)20(18-8-6-4-5-7-9-18)17-21-22(25)11-14-26(2)23(21)12-15-27(26,3)29/h4-9,16,18,20-23,29H,10-15,17H2,1-3H3/t20-,21-,22+,23+,25-,26+,27+/m1/s1
InChIKeyNGIFNTOUZWBDLS-WBLKXBLGSA-N
XLogP5.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-(3,3,3-trideuterioprop-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169438719
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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 70519298
(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

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 101078397) is (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1[C@@H](C1C=CC=CC=C1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NGIFNTOUZWBDLS-WBLKXBLGSA-N. The full InChI is InChI=1S/C27H36O2/c1-25-13-10-19(28)16-24(25)20(18-8-6-4-5-7-9-18)17-21-22(25)11-14-26(2)23(21)12-15-27(26,3)29/h4-9,16,18,20-23,29H,10-15,17H2,1-3H3/t20-,21-,22+,23+,25-,26+,27+/m1/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 392.58 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S,17S)-6-cyclohepta-2,4,6-trien-1-yl-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 101078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).