[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C32H43NO5 — CID 10530019

IUPAC[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=C(N)C(=O)[C@]12C
InChIInChI=1S/C32H43NO5/c1-19(10-15-26(34)37-4)24-13-14-25-23-12-11-21-18-22(38-30(36)20-8-6-5-7-9-20)16-17-31(21,2)27(23)28(33)29(35)32(24,25)3/h5-9,19,21-25H,10-18,33H2,1-4H3/t19-,21-,22-,23+,24-,25+,31+,32-/m1/s1
InChIKeyURNYRPARVZDDIM-KKPDVBEYSA-N
MW521.70 g/mol
LogP5.85
Rot. Bonds6

About [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 10530019) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID10530019
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=C(N)C(=O)[C@]12C
InChIInChI=1S/C32H43NO5/c1-19(10-15-26(34)37-4)24-13-14-25-23-12-11-21-18-22(38-30(36)20-8-6-5-7-9-20)16-17-31(21,2)27(23)28(33)29(35)32(24,25)3/h5-9,19,21-25H,10-18,33H2,1-4H3/t19-,21-,22-,23+,24-,25+,31+,32-/m1/s1
InChIKeyURNYRPARVZDDIM-KKPDVBEYSA-N
XLogP5.85
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
methyl (4R)-4-[(3R,5R,8R,10S,13R,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125029605
[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 5112666
[(3R,5R,8R,10S,12S,13R,14S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 134452659
[(3R,5S,8S,9R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11908553
[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99594712
[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 100674296
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 100674308
methyl (4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166639716
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 58321003
methyl (4S)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573106

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 10530019) is [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=C(N)C(=O)[C@]12C.
What is the InChIKey of [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is URNYRPARVZDDIM-KKPDVBEYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-19(10-15-26(34)37-4)24-13-14-25-23-12-11-21-18-22(38-30(36)20-8-6-5-7-9-20)16-17-31(21,2)27(23)28(33)29(35)32(24,25)3/h5-9,19,21-25H,10-18,33H2,1-4H3/t19-,21-,22-,23+,24-,25+,31+,32-/m1/s1.
What are the key properties of [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 521.70 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 10530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).