(2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid

C23H31NO4 — CID 134916714

IUPAC(2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
SMILESCC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C#N)[C@H](C(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H31NO4/c1-13(25)28-20-7-6-18-16-5-4-15-10-14(12-24)17(21(26)27)11-23(15,3)19(16)8-9-22(18,20)2/h7,14-19H,4-6,8-11H2,1-3H3,(H,26,27)/t14-,15+,16+,17-,18+,19+,22+,23+/m1/s1
InChIKeyUIBCSHSBXYNIDQ-HXEOZLSSSA-N
MW385.50 g/mol
LogP4.54
Rot. Bonds2

About (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid

(2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid (PubChem CID 134916714) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
PubChem CID134916714
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
SMILESCC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C#N)[C@H](C(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H31NO4/c1-13(25)28-20-7-6-18-16-5-4-15-10-14(12-24)17(21(26)27)11-23(15,3)19(16)8-9-22(18,20)2/h7,14-19H,4-6,8-11H2,1-3H3,(H,26,27)/t14-,15+,16+,17-,18+,19+,22+,23+/m1/s1
InChIKeyUIBCSHSBXYNIDQ-HXEOZLSSSA-N
XLogP4.54
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?
The IUPAC name of (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid (CID 134916714) is (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?
The canonical SMILES for (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid is CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C#N)[C@H](C(=O)O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?
The InChIKey is UIBCSHSBXYNIDQ-HXEOZLSSSA-N. The full InChI is InChI=1S/C23H31NO4/c1-13(25)28-20-7-6-18-16-5-4-15-10-14(12-24)17(21(26)27)11-23(15,3)19(16)8-9-22(18,20)2/h7,14-19H,4-6,8-11H2,1-3H3,(H,26,27)/t14-,15+,16+,17-,18+,19+,22+,23+/m1/s1.
What are the key properties of (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?
(2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid has a molecular weight of 385.50 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-3-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid is sourced from PubChem (CID 134916714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).