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

C27H39NO3 — CID 53317287

IUPAC(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(C(C)C)C(C)C)CC[C@@H]12
InChIInChI=1S/C27H39NO3/c1-15(2)28(16(3)4)25(29)24-12-11-23-22-10-7-18-17(5)19(26(30)31)8-9-20(18)21(22)13-14-27(23,24)6/h8-9,15-16,21-24H,7,10-14H2,1-6H3,(H,30,31)/t21-,22-,23+,24-,27+/m1/s1
InChIKeyNFVDCTPOASDLRH-CXBVJKJKSA-N
MW425.61 g/mol
LogP5.81
Rot. Bonds4

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

(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 53317287) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-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)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID53317287
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(C(C)C)C(C)C)CC[C@@H]12
InChIInChI=1S/C27H39NO3/c1-15(2)28(16(3)4)25(29)24-12-11-23-22-10-7-18-17(5)19(26(30)31)8-9-20(18)21(22)13-14-27(23,24)6/h8-9,15-16,21-24H,7,10-14H2,1-6H3,(H,30,31)/t21-,22-,23+,24-,27+/m1/s1
InChIKeyNFVDCTPOASDLRH-CXBVJKJKSA-N
XLogP5.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-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)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-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)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 53317287) is (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-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)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-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)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(C(C)C)C(C)C)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is NFVDCTPOASDLRH-CXBVJKJKSA-N. The full InChI is InChI=1S/C27H39NO3/c1-15(2)28(16(3)4)25(29)24-12-11-23-22-10-7-18-17(5)19(26(30)31)8-9-20(18)21(22)13-14-27(23,24)6/h8-9,15-16,21-24H,7,10-14H2,1-6H3,(H,30,31)/t21-,22-,23+,24-,27+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 425.61 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 53317287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).