[(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate

C35H39NO6 — CID 10166796

IUPAC[(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate
SMILESCOC[C@]1(OC)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OC(=O)Oc4ccccc4)cc3)C[C@@]21C
InChIInChI=1S/C35H39NO6/c1-34-20-30(24-11-9-23(10-12-24)21-36-42-33(38)41-27-7-5-4-6-8-27)32-28-16-14-26(37)19-25(28)13-15-29(32)31(34)17-18-35(34,40-3)22-39-2/h4-12,19,21,29-31H,13-18,20,22H2,1-3H3/b36-21+/t29?,30-,31?,34+,35-/m1/s1
InChIKeyIAUTVVYDBRYXSY-TWALYSNKSA-N
MW569.70 g/mol
LogP7.17
Rot. Bonds7

About [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate

[(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate (PubChem CID 10166796) has the molecular formula C35H39NO6 and a molecular weight of 569.70 g/mol. Its IUPAC name is [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate.

Molecular Properties

Compound Name[(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate
PubChem CID10166796
Molecular FormulaC35H39NO6
Molecular Weight569.70 g/mol
Exact Mass569.28
IUPAC Name[(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate
SMILESCOC[C@]1(OC)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OC(=O)Oc4ccccc4)cc3)C[C@@]21C
InChIInChI=1S/C35H39NO6/c1-34-20-30(24-11-9-23(10-12-24)21-36-42-33(38)41-27-7-5-4-6-8-27)32-28-16-14-26(37)19-25(28)13-15-29(32)31(34)17-18-35(34,40-3)22-39-2/h4-12,19,21,29-31H,13-18,20,22H2,1-3H3/b36-21+/t29?,30-,31?,34+,35-/m1/s1
InChIKeyIAUTVVYDBRYXSY-TWALYSNKSA-N
XLogP7.17
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate with MolForge

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Related Compounds

[(E)-[4-[(8S,11R,13S,14S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] methyl carbonate
CID 12019164
[(E)-[4-[(5R,6aS,7S)-7-methoxy-7-(methoxymethyl)-6a-methyl-2-oxo-4,5,6,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-5-yl]phenyl]methylideneamino] methyl carbonate
CID 16750509
2-[[4-[(8S,11R,13S,14S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]ethanethioamide
CID 58114836
[[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea
CID 87930403
(8S,11R,14S,17R)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67625523
(8S,11R,13S,14S)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145492970
[(E)-[4-(13,17,17-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl)phenyl]methylideneamino] methylsulfanylformate
CID 18714914
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
(11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10161883
(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 12044818
(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 118312039
(11R,13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(trifluoromethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10321961

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate?
The IUPAC name of [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate (CID 10166796) is [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate.
What is the SMILES notation for [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate?
The canonical SMILES for [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate is COC[C@]1(OC)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OC(=O)Oc4ccccc4)cc3)C[C@@]21C.
What is the InChIKey of [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate?
The InChIKey is IAUTVVYDBRYXSY-TWALYSNKSA-N. The full InChI is InChI=1S/C35H39NO6/c1-34-20-30(24-11-9-23(10-12-24)21-36-42-33(38)41-27-7-5-4-6-8-27)32-28-16-14-26(37)19-25(28)13-15-29(32)31(34)17-18-35(34,40-3)22-39-2/h4-12,19,21,29-31H,13-18,20,22H2,1-3H3/b36-21+/t29?,30-,31?,34+,35-/m1/s1.
What are the key properties of [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate?
[(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate has a molecular weight of 569.70 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] phenyl carbonate is sourced from PubChem (CID 10166796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).