[(8S,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-(3-carbamoylphenyl)carbamate

C29H34N2O5 — CID 71064500

IUPAC[(8S,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-(3-carbamoylphenyl)carbamate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)C3C(OC(=O)Nc3cccc(C(N)=O)c3)C[C@]12C
InChIInChI=1S/C29H34N2O5/c1-16(32)22-9-10-23-21-8-7-18-14-20(33)11-12-28(18,2)25(21)24(15-29(22,23)3)36-27(35)31-19-6-4-5-17(13-19)26(30)34/h4-8,13-14,21-25H,9-12,15H2,1-3H3,(H2,30,34)(H,31,35)/t21-,22+,23-,24?,25?,28+,29+/m0/s1
InChIKeyXFWIMZWSHQPPRS-GXMHDWOWSA-N
MW490.60 g/mol
LogP4.83
Rot. Bonds4

About [(8S,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-(3-carbamoylphenyl)carbamate

[(8S,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-(3-carbamoylphenyl)carbamate (PubChem CID 71064500) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is [(8S,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-(3-carbamoylphenyl)carbamate.

Molecular Properties

Compound Name[(8S,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-(3-carbamoylphenyl)carbamate
PubChem CID71064500
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name[(8S,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-(3-carbamoylphenyl)carbamate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)C3C(OC(=O)Nc3cccc(C(N)=O)c3)C[C@]12C
InChIInChI=1S/C29H34N2O5/c1-16(32)22-9-10-23-21-8-7-18-14-20(33)11-12-28(18,2)25(21)24(15-29(22,23)3)36-27(35)31-19-6-4-5-17(13-19)26(30)34/h4-8,13-14,21-25H,9-12,15H2,1-3H3,(H2,30,34)(H,31,35)/t21-,22+,23-,24?,25?,28+,29+/m0/s1
InChIKeyXFWIMZWSHQPPRS-GXMHDWOWSA-N
XLogP4.83
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(8S,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-(3-carbamoylphenyl)carbamate with MolForge

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Related Compounds

(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate
CID 145476861
[(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] 4-methoxybenzoate
CID 25070167
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
[(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-(1H-indazol-6-ylsulfamoyl)carbamate
CID 59819543
(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
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
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate
CID 71056026
(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163013052
[(6R,8S,9S,10S,11R,13S,14R,17R)-17-acetyl-11-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 125031679
(8S,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methyl acetate
CID 168893715
methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657

Frequently Asked Questions

What is the IUPAC name of [(8S,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-(3-carbamoylphenyl)carbamate?
The IUPAC name of [(8S,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-(3-carbamoylphenyl)carbamate (CID 71064500) is [(8S,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-(3-carbamoylphenyl)carbamate.
What is the SMILES notation for [(8S,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-(3-carbamoylphenyl)carbamate?
The canonical SMILES for [(8S,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-(3-carbamoylphenyl)carbamate is CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)C3C(OC(=O)Nc3cccc(C(N)=O)c3)C[C@]12C.
What is the InChIKey of [(8S,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-(3-carbamoylphenyl)carbamate?
The InChIKey is XFWIMZWSHQPPRS-GXMHDWOWSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-16(32)22-9-10-23-21-8-7-18-14-20(33)11-12-28(18,2)25(21)24(15-29(22,23)3)36-27(35)31-19-6-4-5-17(13-19)26(30)34/h4-8,13-14,21-25H,9-12,15H2,1-3H3,(H2,30,34)(H,31,35)/t21-,22+,23-,24?,25?,28+,29+/m0/s1.
What are the key properties of [(8S,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-(3-carbamoylphenyl)carbamate?
[(8S,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-(3-carbamoylphenyl)carbamate has a molecular weight of 490.60 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,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-(3-carbamoylphenyl)carbamate is sourced from PubChem (CID 71064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).