propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate

C32H43NO5S — CID 155536151

IUPACpropan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C/C(=N\S(=O)(=O)c1ccc(C)cc1)OC(C)C)OC
InChIInChI=1S/C32H43NO5S/c1-21(2)38-30(33-39(34,35)25-11-7-22(3)8-12-25)20-32(37-6)18-16-29-28-13-9-23-19-24(36-5)10-14-26(23)27(28)15-17-31(29,32)4/h7-8,10-12,14,19,21,27-29H,9,13,15-18,20H2,1-6H3/b33-30+/t27-,28-,29+,31+,32-/m1/s1
InChIKeyRLYVIPPSBWVKOS-VUEYLNPHSA-N
MW553.77 g/mol
LogP6.85
Rot. Bonds7

About propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate

propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate (PubChem CID 155536151) has the molecular formula C32H43NO5S and a molecular weight of 553.77 g/mol. Its IUPAC name is propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate.

Molecular Properties

Compound Namepropan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
PubChem CID155536151
Molecular FormulaC32H43NO5S
Molecular Weight553.77 g/mol
Exact Mass553.29
IUPAC Namepropan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C/C(=N\S(=O)(=O)c1ccc(C)cc1)OC(C)C)OC
InChIInChI=1S/C32H43NO5S/c1-21(2)38-30(33-39(34,35)25-11-7-22(3)8-12-25)20-32(37-6)18-16-29-28-13-9-23-19-24(36-5)10-14-26(23)27(28)15-17-31(29,32)4/h7-8,10-12,14,19,21,27-29H,9,13,15-18,20H2,1-6H3/b33-30+/t27-,28-,29+,31+,32-/m1/s1
InChIKeyRLYVIPPSBWVKOS-VUEYLNPHSA-N
XLogP6.85
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The IUPAC name of propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate (CID 155536151) is propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate.
What is the SMILES notation for propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The canonical SMILES for propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C/C(=N\S(=O)(=O)c1ccc(C)cc1)OC(C)C)OC.
What is the InChIKey of propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The InChIKey is RLYVIPPSBWVKOS-VUEYLNPHSA-N. The full InChI is InChI=1S/C32H43NO5S/c1-21(2)38-30(33-39(34,35)25-11-7-22(3)8-12-25)20-32(37-6)18-16-29-28-13-9-23-19-24(36-5)10-14-26(23)27(28)15-17-31(29,32)4/h7-8,10-12,14,19,21,27-29H,9,13,15-18,20H2,1-6H3/b33-30+/t27-,28-,29+,31+,32-/m1/s1.
What are the key properties of propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate has a molecular weight of 553.77 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate is sourced from PubChem (CID 155536151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).