[(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate

C37H59NO4 — CID 122596539

About [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate

[(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate (PubChem CID 122596539) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

• Compound Name: [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate
• PubChem CID: 122596539
• Molecular Formula: C37H59NO4
• Molecular Weight: 581.88 g/mol
• Exact Mass: 581.44
• IUPAC Name: [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate
• SMILES: CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCCOC(=O)Nc4ccc(C(C)(C)C)cc4)C3(C)CC[C@@H]2C2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C37H59NO4/c1-8-27-31-22-26(39)17-19-37(31,7)30-18-20-36(6)28(15-16-29(36)32(30)33(27)40)23(2)10-9-21-42-34(41)38-25-13-11-24(12-14-25)35(3,4)5/h11-14,23,26-33,39-40H,8-10,15-22H2,1-7H3,(H,38,41)/t23-,26-,27-,28-,29+,30+,31+,32?,33?,36?,37?/m1/s1
• InChIKey: HBHVDJVFHUBWSR-FPOKPSSUSA-N
• XLogP: 8.58
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.88
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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,9S,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] N-(4-tert-butylphenyl)carbamate?

The IUPAC name of [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate (CID 122596539) is [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate.

What is the SMILES notation for [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate?

The canonical SMILES for [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate is CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCCOC(=O)Nc4ccc(C(C)(C)C)cc4)C3(C)CC[C@@H]2C2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate?

The InChIKey is HBHVDJVFHUBWSR-FPOKPSSUSA-N. The full InChI is InChI=1S/C37H59NO4/c1-8-27-31-22-26(39)17-19-37(31,7)30-18-20-36(6)28(15-16-29(36)32(30)33(27)40)23(2)10-9-21-42-34(41)38-25-13-11-24(12-14-25)35(3,4)5/h11-14,23,26-33,39-40H,8-10,15-22H2,1-7H3,(H,38,41)/t23-,26-,27-,28-,29+,30+,31+,32?,33?,36?,37?/m1/s1.

What are the key properties of [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate?

[(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate has a molecular weight of 581.88 g/mol, XLogP of 8.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[(3R,5S,6R,7R,9S,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] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 122596539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).