N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide

C39H48N2O5S — CID 67681799

IUPACN,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide
SMILESCN(C)C=NS(=O)(=O)CCCCCOc1ccc([C@H]2C[C@]3(C)C(=O)CCC3C3CCc4cc(OCc5ccccc5)ccc4C32)cc1
InChIInChI=1S/C39H48N2O5S/c1-39-25-35(29-12-15-31(16-13-29)45-22-8-5-9-23-47(43,44)40-27-41(2)3)38-33-19-17-32(46-26-28-10-6-4-7-11-28)24-30(33)14-18-34(38)36(39)20-21-37(39)42/h4,6-7,10-13,15-17,19,24,27,34-36,38H,5,8-9,14,18,20-23,25-26H2,1-3H3/t34?,35-,36?,38?,39+/m1/s1
InChIKeySGICOAZTMOODSW-PXXKRFOISA-N
MW656.89 g/mol
LogP7.55
Rot. Bonds13

About N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide

N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide (PubChem CID 67681799) has the molecular formula C39H48N2O5S and a molecular weight of 656.89 g/mol. Its IUPAC name is N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide
PubChem CID67681799
Molecular FormulaC39H48N2O5S
Molecular Weight656.89 g/mol
Exact Mass656.33
IUPAC NameN,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide
SMILESCN(C)C=NS(=O)(=O)CCCCCOc1ccc([C@H]2C[C@]3(C)C(=O)CCC3C3CCc4cc(OCc5ccccc5)ccc4C32)cc1
InChIInChI=1S/C39H48N2O5S/c1-39-25-35(29-12-15-31(16-13-29)45-22-8-5-9-23-47(43,44)40-27-41(2)3)38-33-19-17-32(46-26-28-10-6-4-7-11-28)24-30(33)14-18-34(38)36(39)20-21-37(39)42/h4,6-7,10-13,15-17,19,24,27,34-36,38H,5,8-9,14,18,20-23,25-26H2,1-3H3/t34?,35-,36?,38?,39+/m1/s1
InChIKeySGICOAZTMOODSW-PXXKRFOISA-N
XLogP7.55
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide (CID 67681799) is N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide is CN(C)C=NS(=O)(=O)CCCCCOc1ccc([C@H]2C[C@]3(C)C(=O)CCC3C3CCc4cc(OCc5ccccc5)ccc4C32)cc1.
What is the InChIKey of N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide?
The InChIKey is SGICOAZTMOODSW-PXXKRFOISA-N. The full InChI is InChI=1S/C39H48N2O5S/c1-39-25-35(29-12-15-31(16-13-29)45-22-8-5-9-23-47(43,44)40-27-41(2)3)38-33-19-17-32(46-26-28-10-6-4-7-11-28)24-30(33)14-18-34(38)36(39)20-21-37(39)42/h4,6-7,10-13,15-17,19,24,27,34-36,38H,5,8-9,14,18,20-23,25-26H2,1-3H3/t34?,35-,36?,38?,39+/m1/s1.
What are the key properties of N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide?
N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide has a molecular weight of 656.89 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide is sourced from PubChem (CID 67681799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).