[(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

C30H37NO6 — CID 12019164

IUPAC[(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
SMILESCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C30H37NO6/c1-29-16-25(20-7-5-19(6-8-20)17-31-37-28(33)35-3)27-23-12-10-22(32)15-21(23)9-11-24(27)26(29)13-14-30(29,36-4)18-34-2/h5-8,15,17,24-26H,9-14,16,18H2,1-4H3/b31-17+/t24-,25+,26-,29-,30+/m0/s1
InChIKeyYJLQASPYMPNOFH-ZHGBXDNRSA-N
MW507.63 g/mol
LogP5.73
Rot. Bonds6

About [(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

[(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 (PubChem CID 12019164) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12019164
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(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
SMILESCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C30H37NO6/c1-29-16-25(20-7-5-19(6-8-20)17-31-37-28(33)35-3)27-23-12-10-22(32)15-21(23)9-11-24(27)26(29)13-14-30(29,36-4)18-34-2/h5-8,15,17,24-26H,9-14,16,18H2,1-4H3/b31-17+/t24-,25+,26-,29-,30+/m0/s1
InChIKeyYJLQASPYMPNOFH-ZHGBXDNRSA-N
XLogP5.73
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.73
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[[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
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
(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
(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
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
(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-[(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OC(=O)OC)cc3)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is YJLQASPYMPNOFH-ZHGBXDNRSA-N. The full InChI is InChI=1S/C30H37NO6/c1-29-16-25(20-7-5-19(6-8-20)17-31-37-28(33)35-3)27-23-12-10-22(32)15-21(23)9-11-24(27)26(29)13-14-30(29,36-4)18-34-2/h5-8,15,17,24-26H,9-14,16,18H2,1-4H3/b31-17+/t24-,25+,26-,29-,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 507.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 12019164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).