[(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

C29H35NO3S — CID 18714914

IUPAC[(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
SMILESCSC(=O)O/N=C/c1ccc(C2CC3(C)C(CCC3(C)C)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C29H35NO3S/c1-28(2)14-13-25-23-11-9-20-15-21(31)10-12-22(20)26(23)24(16-29(25,28)3)19-7-5-18(6-8-19)17-30-33-27(32)34-4/h5-8,15,17,23-25H,9-14,16H2,1-4H3/b30-17+
InChIKeyNOGIZPRINWBLMR-OCSSWDANSA-N
MW477.67 g/mol
LogP7.45
Rot. Bonds3

About [(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

[(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 (PubChem CID 18714914) has the molecular formula C29H35NO3S and a molecular weight of 477.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID18714914
Molecular FormulaC29H35NO3S
Molecular Weight477.67 g/mol
Exact Mass477.23
IUPAC Name[(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
SMILESCSC(=O)O/N=C/c1ccc(C2CC3(C)C(CCC3(C)C)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C29H35NO3S/c1-28(2)14-13-25-23-11-9-20-15-21(31)10-12-22(20)26(23)24(16-29(25,28)3)19-7-5-18(6-8-19)17-30-33-27(32)34-4/h5-8,15,17,23-25H,9-14,16H2,1-4H3/b30-17+
InChIKeyNOGIZPRINWBLMR-OCSSWDANSA-N
XLogP7.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'thioester', 'substructure': 'N/A'}

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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
[(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
(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
(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
(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)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 118312064
(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
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
(11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10476398
[[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
1-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-prop-2-enylurea
CID 163507149

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CSC(=O)O/N=C/c1ccc(C2CC3(C)C(CCC3(C)C)C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of [(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?
The InChIKey is NOGIZPRINWBLMR-OCSSWDANSA-N. The full InChI is InChI=1S/C29H35NO3S/c1-28(2)14-13-25-23-11-9-20-15-21(31)10-12-22(20)26(23)24(16-29(25,28)3)19-7-5-18(6-8-19)17-30-33-27(32)34-4/h5-8,15,17,23-25H,9-14,16H2,1-4H3/b30-17+.
What are the key properties of [(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?
[(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 has a molecular weight of 477.67 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 18714914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).