[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H31NO3 — CID 67781186

IUPAC[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3[C@H](C#N)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31NO3/c1-14(25)27-23(4)10-7-19-20-15(13-24)11-16-12-17(26)5-8-21(16,2)18(20)6-9-22(19,23)3/h12,15,18-20H,5-11H2,1-4H3/t15-,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyJTVMTXKLUAHKAV-BESNNWJDSA-N
MW369.51 g/mol
LogP4.59
Rot. Bonds1

About [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 67781186) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID67781186
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3[C@H](C#N)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31NO3/c1-14(25)27-23(4)10-7-19-20-15(13-24)11-16-12-17(26)5-8-21(16,2)18(20)6-9-22(19,23)3/h12,15,18-20H,5-11H2,1-4H3/t15-,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyJTVMTXKLUAHKAV-BESNNWJDSA-N
XLogP4.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
[(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 154975104
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
(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
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45357921
2-[(7R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67999227
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(7S,8R,9S,10R,13S,14S,15R,17R)-17-acetyl-7,15,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14302945
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 67781186) is [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3[C@H](C#N)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JTVMTXKLUAHKAV-BESNNWJDSA-N. The full InChI is InChI=1S/C23H31NO3/c1-14(25)27-23(4)10-7-19-20-15(13-24)11-16-12-17(26)5-8-21(16,2)18(20)6-9-22(19,23)3/h12,15,18-20H,5-11H2,1-4H3/t15-,18-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 369.51 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 67781186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).