[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate

C34H53NO6S — CID 146221174

About [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate

[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 146221174) has the molecular formula C34H53NO6S and a molecular weight of 603.87 g/mol. Its IUPAC name is [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate
• PubChem CID: 146221174
• Molecular Formula: C34H53NO6S
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.36
• IUPAC Name: [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)CCCOC(=O)NS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C34H53NO6S/c1-6-25-29-20-23(36)15-17-34(29,5)28-16-18-33(4)26(13-14-27(33)30(28)31(25)37)22(3)8-7-19-41-32(38)35-42(39,40)24-11-9-21(2)10-12-24/h9-12,22-23,25-31,36-37H,6-8,13-20H2,1-5H3,(H,35,38)/t22-,23-,25-,26?,27+,28+,29+,30+,31-,33-,34-/m1/s1
• InChIKey: RCTZSZGAPQAIAF-MDCAJSJDSA-N
• XLogP: 6.45
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate?

The IUPAC name of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate (CID 146221174) is [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate.

What is the SMILES notation for [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate?

The canonical SMILES for [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)CCCOC(=O)NS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate?

The InChIKey is RCTZSZGAPQAIAF-MDCAJSJDSA-N. The full InChI is InChI=1S/C34H53NO6S/c1-6-25-29-20-23(36)15-17-34(29,5)28-16-18-33(4)26(13-14-27(33)30(28)31(25)37)22(3)8-7-19-41-32(38)35-42(39,40)24-11-9-21(2)10-12-24/h9-12,22-23,25-31,36-37H,6-8,13-20H2,1-5H3,(H,35,38)/t22-,23-,25-,26?,27+,28+,29+,30+,31-,33-,34-/m1/s1.

What are the key properties of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate?

[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 603.87 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 146221174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).