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

C25H35NO4 — CID 174308972

IUPAC(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCCN(CC)C(=O)C1CC(=O)C=C2C=C[C@H]3[C@@H]4CC[C@H](C(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C25H35NO4/c1-5-26(6-2)22(28)21-14-16(27)13-15-7-8-17-18-9-10-20(23(29)30)24(18,3)12-11-19(17)25(15,21)4/h7-8,13,17-21H,5-6,9-12,14H2,1-4H3,(H,29,30)/t17-,18-,19-,20+,21?,24-,25-/m0/s1
InChIKeyNZIMGRDZDLEQRA-WNHFNZPDSA-N
MW413.56 g/mol
LogP4.09
Rot. Bonds4

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

(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 174308972) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID174308972
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCCN(CC)C(=O)C1CC(=O)C=C2C=C[C@H]3[C@@H]4CC[C@H](C(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C25H35NO4/c1-5-26(6-2)22(28)21-14-16(27)13-15-7-8-17-18-9-10-20(23(29)30)24(18,3)12-11-19(17)25(15,21)4/h7-8,13,17-21H,5-6,9-12,14H2,1-4H3,(H,29,30)/t17-,18-,19-,20+,21?,24-,25-/m0/s1
InChIKeyNZIMGRDZDLEQRA-WNHFNZPDSA-N
XLogP4.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid
CID 174929254
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 56993034
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 57057102
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
N,N-diethyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 13391386
5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 23199054
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6-methoxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57212079

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 174308972) is (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CCN(CC)C(=O)C1CC(=O)C=C2C=C[C@H]3[C@@H]4CC[C@H](C(=O)O)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is NZIMGRDZDLEQRA-WNHFNZPDSA-N. The full InChI is InChI=1S/C25H35NO4/c1-5-26(6-2)22(28)21-14-16(27)13-15-7-8-17-18-9-10-20(23(29)30)24(18,3)12-11-19(17)25(15,21)4/h7-8,13,17-21H,5-6,9-12,14H2,1-4H3,(H,29,30)/t17-,18-,19-,20+,21?,24-,25-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 174308972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).