[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C35H51NO6 — CID 56640211

IUPAC[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1cc(/C=C2\CC3C4CCC5C[C@@H](N6CCOCC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]2OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C35H51NO6/c1-22(37)42-33-24(17-23-18-30(38-4)32(40-6)31(19-23)39-5)20-29-27-8-7-25-21-26(36-13-15-41-16-14-36)9-11-34(25,2)28(27)10-12-35(29,33)3/h17-19,25-29,33H,7-16,20-21H2,1-6H3/b24-17+/t25?,26-,27?,28?,29?,33-,34-,35-/m0/s1
InChIKeyNYSIYKYYPCXTDX-UDVYWXGASA-N
MW581.79 g/mol
LogP6.38
Rot. Bonds6

About [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 56640211) has the molecular formula C35H51NO6 and a molecular weight of 581.79 g/mol. Its IUPAC name is [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID56640211
Molecular FormulaC35H51NO6
Molecular Weight581.79 g/mol
Exact Mass581.37
IUPAC Name[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1cc(/C=C2\CC3C4CCC5C[C@@H](N6CCOCC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]2OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C35H51NO6/c1-22(37)42-33-24(17-23-18-30(38-4)32(40-6)31(19-23)39-5)20-29-27-8-7-25-21-26(36-13-15-41-16-14-36)9-11-34(25,2)28(27)10-12-35(29,33)3/h17-19,25-29,33H,7-16,20-21H2,1-6H3/b24-17+/t25?,26-,27?,28?,29?,33-,34-,35-/m0/s1
InChIKeyNYSIYKYYPCXTDX-UDVYWXGASA-N
XLogP6.38
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.79
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53360424
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99574752
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-morpholin-4-yl-3-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71506476
[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 5471013
[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 177477579
(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99728197
(16E)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 42647861
[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 71506287
[(3S,5R,8S,9S,10R,13R,14R,16E,17R)-17-acetyloxy-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90350258
[(8S,9R,13S,14S,16E,17R)-3-methoxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 51852067
[(3S)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10075260

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 56640211) is [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1cc(/C=C2\CC3C4CCC5C[C@@H](N6CCOCC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]2OC(C)=O)cc(OC)c1OC.
What is the InChIKey of [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is NYSIYKYYPCXTDX-UDVYWXGASA-N. The full InChI is InChI=1S/C35H51NO6/c1-22(37)42-33-24(17-23-18-30(38-4)32(40-6)31(19-23)39-5)20-29-27-8-7-25-21-26(36-13-15-41-16-14-36)9-11-34(25,2)28(27)10-12-35(29,33)3/h17-19,25-29,33H,7-16,20-21H2,1-6H3/b24-17+/t25?,26-,27?,28?,29?,33-,34-,35-/m0/s1.
What are the key properties of [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 581.79 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 56640211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).