(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C25H37NO3 — CID 67732056

IUPAC(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCCCCC1(C(N)=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C25H37NO3/c1-4-5-11-25(22(26)29)14-10-20-18-7-6-17-15-16(21(27)28)8-12-23(17,2)19(18)9-13-24(20,25)3/h6,15,18-20H,4-5,7-14H2,1-3H3,(H2,26,29)(H,27,28)/t18-,19-,20+,23+,24+,25?/m1/s1
InChIKeyLRKPFAXLSWHVRP-OHZFXUHLSA-N
MW399.58 g/mol
LogP5.23
Rot. Bonds5

About (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67732056) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID67732056
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCCCCC1(C(N)=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C25H37NO3/c1-4-5-11-25(22(26)29)14-10-20-18-7-6-17-15-16(21(27)28)8-12-23(17,2)19(18)9-13-24(20,25)3/h6,15,18-20H,4-5,7-14H2,1-3H3,(H2,26,29)(H,27,28)/t18-,19-,20+,23+,24+,25?/m1/s1
InChIKeyLRKPFAXLSWHVRP-OHZFXUHLSA-N
XLogP5.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 67732056) is (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is CCCCC1(C(N)=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is LRKPFAXLSWHVRP-OHZFXUHLSA-N. The full InChI is InChI=1S/C25H37NO3/c1-4-5-11-25(22(26)29)14-10-20-18-7-6-17-15-16(21(27)28)8-12-23(17,2)19(18)9-13-24(20,25)3/h6,15,18-20H,4-5,7-14H2,1-3H3,(H2,26,29)(H,27,28)/t18-,19-,20+,23+,24+,25?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 399.58 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67732056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).