N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide

C32H51NO4S — CID 121425568

IUPACN-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H51NO4S/c1-5-24-28-20-22(34)15-17-32(28,4)27-16-18-31(3)25(13-14-26(31)29(27)30(24)35)21(2)10-9-19-33-38(36,37)23-11-7-6-8-12-23/h6-8,11-12,21-22,24-30,33-35H,5,9-10,13-20H2,1-4H3/t21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-/m1/s1
InChIKeyWKHZIJQSQUVAND-VJOSFJBDSA-N
MW545.83 g/mol
LogP6.01
Rot. Bonds8

About N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide

N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide (PubChem CID 121425568) has the molecular formula C32H51NO4S and a molecular weight of 545.83 g/mol. Its IUPAC name is N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
PubChem CID121425568
Molecular FormulaC32H51NO4S
Molecular Weight545.83 g/mol
Exact Mass545.35
IUPAC NameN-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H51NO4S/c1-5-24-28-20-22(34)15-17-32(28,4)27-16-18-31(3)25(13-14-26(31)29(27)30(24)35)21(2)10-9-19-33-38(36,37)23-11-7-6-8-12-23/h6-8,11-12,21-22,24-30,33-35H,5,9-10,13-20H2,1-4H3/t21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-/m1/s1
InChIKeyWKHZIJQSQUVAND-VJOSFJBDSA-N
XLogP6.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?
The IUPAC name of N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide (CID 121425568) is N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide.
What is the SMILES notation for N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?
The canonical SMILES for N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?
The InChIKey is WKHZIJQSQUVAND-VJOSFJBDSA-N. The full InChI is InChI=1S/C32H51NO4S/c1-5-24-28-20-22(34)15-17-32(28,4)27-16-18-31(3)25(13-14-26(31)29(27)30(24)35)21(2)10-9-19-33-38(36,37)23-11-7-6-8-12-23/h6-8,11-12,21-22,24-30,33-35H,5,9-10,13-20H2,1-4H3/t21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-/m1/s1.
What are the key properties of N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide?
N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide has a molecular weight of 545.83 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide is sourced from PubChem (CID 121425568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).