(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C27H42N2O3 — CID 57252676

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)NC(=O)N(C(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C27H42N2O3/c1-16(2)28-25(32)29(17(3)4)24(31)23-10-9-21-20-8-7-18-15-19(30)11-13-26(18,5)22(20)12-14-27(21,23)6/h15-17,20-23H,7-14H2,1-6H3,(H,28,32)/t20-,21-,22+,23?,26-,27-/m0/s1
InChIKeyFMZXNQPMFMMNQC-ZBUKWCMZSA-N
MW442.64 g/mol
LogP5.49
Rot. Bonds3

About (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 57252676) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID57252676
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)NC(=O)N(C(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C27H42N2O3/c1-16(2)28-25(32)29(17(3)4)24(31)23-10-9-21-20-8-7-18-15-19(30)11-13-26(18,5)22(20)12-14-27(21,23)6/h15-17,20-23H,7-14H2,1-6H3,(H,28,32)/t20-,21-,22+,23?,26-,27-/m0/s1
InChIKeyFMZXNQPMFMMNQC-ZBUKWCMZSA-N
XLogP5.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-N-propan-2-yl-17-N-(propan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dicarboxamide
CID 67696089
[1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 70496222

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 57252676) is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC(C)NC(=O)N(C(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is FMZXNQPMFMMNQC-ZBUKWCMZSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-16(2)28-25(32)29(17(3)4)24(31)23-10-9-21-20-8-7-18-15-19(30)11-13-26(18,5)22(20)12-14-27(21,23)6/h15-17,20-23H,7-14H2,1-6H3,(H,28,32)/t20-,21-,22+,23?,26-,27-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 442.64 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 57252676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).