ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate

C30H37NO4S — CID 155527486

IUPACethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
SMILESCCO/C(CC1=CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37NO4S/c1-5-35-29(31-36(32,33)24-11-6-20(2)7-12-24)19-22-9-15-28-27-13-8-21-18-23(34-4)10-14-25(21)26(27)16-17-30(22,28)3/h6-7,9-12,14,18,26-28H,5,8,13,15-17,19H2,1-4H3/b31-29+/t26-,27-,28+,30-/m1/s1
InChIKeyKVGPOCWARLDGOS-OVHARFGLSA-N
MW507.70 g/mol
LogP6.61
Rot. Bonds6

About ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate

ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate (PubChem CID 155527486) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate.

Molecular Properties

Compound Nameethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
PubChem CID155527486
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Nameethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
SMILESCCO/C(CC1=CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37NO4S/c1-5-35-29(31-36(32,33)24-11-6-20(2)7-12-24)19-22-9-15-28-27-13-8-21-18-23(34-4)10-14-25(21)26(27)16-17-30(22,28)3/h6-7,9-12,14,18,26-28H,5,8,13,15-17,19H2,1-4H3/b31-29+/t26-,27-,28+,30-/m1/s1
InChIKeyKVGPOCWARLDGOS-OVHARFGLSA-N
XLogP6.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The IUPAC name of ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate (CID 155527486) is ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate.
What is the SMILES notation for ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The canonical SMILES for ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate is CCO/C(CC1=CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C)=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The InChIKey is KVGPOCWARLDGOS-OVHARFGLSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-5-35-29(31-36(32,33)24-11-6-20(2)7-12-24)19-22-9-15-28-27-13-8-21-18-23(34-4)10-14-25(21)26(27)16-17-30(22,28)3/h6-7,9-12,14,18,26-28H,5,8,13,15-17,19H2,1-4H3/b31-29+/t26-,27-,28+,30-/m1/s1.
What are the key properties of ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate has a molecular weight of 507.70 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate is sourced from PubChem (CID 155527486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).