[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate

C27H32N2O4 — CID 59819552

IUPAC[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)Nc3ccccn3)C[C@]12C
InChIInChI=1S/C27H32N2O4/c1-16(30)20-9-10-21-19-8-7-17-14-18(31)11-12-26(17,2)24(19)22(15-27(20,21)3)33-25(32)29-23-6-4-5-13-28-23/h4-8,13-14,19-22,24H,9-12,15H2,1-3H3,(H,28,29,32)/t19-,20+,21-,22-,24-,26+,27+/m0/s1
InChIKeyCLZCFNJHZVSTKS-XBFZPGLGSA-N
MW448.56 g/mol
LogP5.12
Rot. Bonds3

About [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate

[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate (PubChem CID 59819552) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
PubChem CID59819552
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)Nc3ccccn3)C[C@]12C
InChIInChI=1S/C27H32N2O4/c1-16(30)20-9-10-21-19-8-7-17-14-18(31)11-12-26(17,2)24(19)22(15-27(20,21)3)33-25(32)29-23-6-4-5-13-28-23/h4-8,13-14,19-22,24H,9-12,15H2,1-3H3,(H,28,29,32)/t19-,20+,21-,22-,24-,26+,27+/m0/s1
InChIKeyCLZCFNJHZVSTKS-XBFZPGLGSA-N
XLogP5.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate (CID 59819552) is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate is CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)Nc3ccccn3)C[C@]12C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
The InChIKey is CLZCFNJHZVSTKS-XBFZPGLGSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-16(30)20-9-10-21-19-8-7-17-14-18(31)11-12-26(17,2)24(19)22(15-27(20,21)3)33-25(32)29-23-6-4-5-13-28-23/h4-8,13-14,19-22,24H,9-12,15H2,1-3H3,(H,28,29,32)/t19-,20+,21-,22-,24-,26+,27+/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate has a molecular weight of 448.56 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate is sourced from PubChem (CID 59819552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).