[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C31H47N3O6 — CID 118872905

IUPAC[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](NC(=O)N5CCCNCC5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C31H47N3O6/c1-19(35)40-25-17-31(38)24-6-5-21-16-22(33-28(37)34-13-4-11-32-12-14-34)7-9-29(21,2)23(24)8-10-30(31,3)27(25)20-15-26(36)39-18-20/h15,21-25,27,32,38H,4-14,16-18H2,1-3H3,(H,33,37)/t21-,22+,23+,24-,25+,27+,29+,30-,31+/m1/s1
InChIKeyVETJBVXMUGRNDX-SYGKSOGRSA-N
MW557.73 g/mol
LogP3.16
Rot. Bonds3

About [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 118872905) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID118872905
Molecular FormulaC31H47N3O6
Molecular Weight557.73 g/mol
Exact Mass557.35
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](NC(=O)N5CCCNCC5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C31H47N3O6/c1-19(35)40-25-17-31(38)24-6-5-21-16-22(33-28(37)34-13-4-11-32-12-14-34)7-9-29(21,2)23(24)8-10-30(31,3)27(25)20-15-26(36)39-18-20/h15,21-25,27,32,38H,4-14,16-18H2,1-3H3,(H,33,37)/t21-,22+,23+,24-,25+,27+,29+,30-,31+/m1/s1
InChIKeyVETJBVXMUGRNDX-SYGKSOGRSA-N
XLogP3.16
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-(piperazine-1-carbonylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 140627350
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 90009616
[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872488
[(3R,5R,8R,9R,10R,13R,14R,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 146468854
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99568674
[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate
CID 72680075
[(3S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70692071
[3-[2-aminoethoxycarbonyl(methyl)amino]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872688
[14-hydroxy-10,13-dimethyl-3-[methyl(2-pyrrolidin-1-ylethylcarbamoyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872615
[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 162982755
(3R)-3-hydroxy-N-[(3R,5R,8R,9R,10R,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 146468766
(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 90009961

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 118872905) is [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](NC(=O)N5CCCNCC5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is VETJBVXMUGRNDX-SYGKSOGRSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-19(35)40-25-17-31(38)24-6-5-21-16-22(33-28(37)34-13-4-11-32-12-14-34)7-9-29(21,2)23(24)8-10-30(31,3)27(25)20-15-26(36)39-18-20/h15,21-25,27,32,38H,4-14,16-18H2,1-3H3,(H,33,37)/t21-,22+,23+,24-,25+,27+,29+,30-,31+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 557.73 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 118872905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).