(3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

C31H36N2O4S — CID 57125179

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CCC(=O)CC1=NC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)N(c3ccccc3)S(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C31H36N2O4S/c1-30-18-16-26-24(20-32-28-19-22(34)15-17-31(26,28)2)25(30)13-14-27(30)29(35)33(21-9-5-3-6-10-21)38(36,37)23-11-7-4-8-12-23/h3-12,24-27H,13-20H2,1-2H3/t24-,25-,26+,27?,30-,31+/m0/s1
InChIKeyDTKWJRSKPXAPDV-JAYBBEKKSA-N
MW532.71 g/mol
LogP5.68
Rot. Bonds4

About (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 57125179) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
PubChem CID57125179
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CCC(=O)CC1=NC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)N(c3ccccc3)S(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C31H36N2O4S/c1-30-18-16-26-24(20-32-28-19-22(34)15-17-31(26,28)2)25(30)13-14-27(30)29(35)33(21-9-5-3-6-10-21)38(36,37)23-11-7-4-8-12-23/h3-12,24-27H,13-20H2,1-2H3/t24-,25-,26+,27?,30-,31+/m0/s1
InChIKeyDTKWJRSKPXAPDV-JAYBBEKKSA-N
XLogP5.68
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (CID 57125179) is (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is C[C@]12CCC(=O)CC1=NC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)N(c3ccccc3)S(=O)(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is DTKWJRSKPXAPDV-JAYBBEKKSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-30-18-16-26-24(20-32-28-19-22(34)15-17-31(26,28)2)25(30)13-14-27(30)29(35)33(21-9-5-3-6-10-21)38(36,37)23-11-7-4-8-12-23/h3-12,24-27H,13-20H2,1-2H3/t24-,25-,26+,27?,30-,31+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 532.71 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-(benzenesulfonyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 57125179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).