(8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C27H36N2O3 — CID 53318444

IUPAC(8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4C#N)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C27H36N2O3/c1-15(2)29(16(3)4)25(30)24-11-10-23-20-8-6-18-17(19(20)12-13-27(23,24)5)7-9-21(26(31)32)22(18)14-28/h7,9,15-16,19-20,23-24H,6,8,10-13H2,1-5H3,(H,31,32)/t19-,20-,23+,24-,27+/m1/s1
InChIKeyRDMOHBOLNXOXOL-FEBXYHBTSA-N
MW436.60 g/mol
LogP5.37
Rot. Bonds4

About (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 53318444) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID53318444
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4C#N)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C27H36N2O3/c1-15(2)29(16(3)4)25(30)24-11-10-23-20-8-6-18-17(19(20)12-13-27(23,24)5)7-9-21(26(31)32)22(18)14-28/h7,9,15-16,19-20,23-24H,6,8,10-13H2,1-5H3,(H,31,32)/t19-,20-,23+,24-,27+/m1/s1
InChIKeyRDMOHBOLNXOXOL-FEBXYHBTSA-N
XLogP5.37
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 53318444) is (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4C#N)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is RDMOHBOLNXOXOL-FEBXYHBTSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-15(2)29(16(3)4)25(30)24-11-10-23-20-8-6-18-17(19(20)12-13-27(23,24)5)7-9-21(26(31)32)22(18)14-28/h7,9,15-16,19-20,23-24H,6,8,10-13H2,1-5H3,(H,31,32)/t19-,20-,23+,24-,27+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 436.60 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-4-cyano-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 53318444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).