N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide

C43H68N4O3 — CID 175460777

About N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide

N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide (PubChem CID 175460777) has the molecular formula C43H68N4O3 and a molecular weight of 689.04 g/mol. Its IUPAC name is N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
• PubChem CID: 175460777
• Molecular Formula: C43H68N4O3
• Molecular Weight: 689.04 g/mol
• Exact Mass: 688.53
• IUPAC Name: N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
• SMILES: CCC(=O)N(C(O)Cc1ccc(O)cc1)[C@H]1CC[C@@]2(C)C(C1)[C@H](NCCc1cnc[nH]1)C[C@H]1[C@@H]3CC[C@H](C(C)CCCC(C)C)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C43H68N4O3/c1-7-40(49)47(41(50)23-30-11-13-33(48)14-12-30)32-17-20-43(6)37-18-21-42(5)35(29(4)10-8-9-28(2)3)15-16-36(42)34(37)25-39(38(43)24-32)45-22-19-31-26-44-27-46-31/h11-14,26-29,32,34-39,41,45,48,50H,7-10,15-25H2,1-6H3,(H,44,46)/t29?,32-,34-,35+,36-,37-,38?,39+,41?,42+,43+/m0/s1
• InChIKey: FKEAKXAQCCBGQB-ZOJXZZQASA-N
• XLogP: 8.52
• TPSA: 101.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.04
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

The IUPAC name of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide (CID 175460777) is N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide.

What is the SMILES notation for N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

The canonical SMILES for N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is CCC(=O)N(C(O)Cc1ccc(O)cc1)[C@H]1CC[C@@]2(C)C(C1)[C@H](NCCc1cnc[nH]1)C[C@H]1[C@@H]3CC[C@H](C(C)CCCC(C)C)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

The InChIKey is FKEAKXAQCCBGQB-ZOJXZZQASA-N. The full InChI is InChI=1S/C43H68N4O3/c1-7-40(49)47(41(50)23-30-11-13-33(48)14-12-30)32-17-20-43(6)37-18-21-42(5)35(29(4)10-8-9-28(2)3)15-16-36(42)34(37)25-39(38(43)24-32)45-22-19-31-26-44-27-46-31/h11-14,26-29,32,34-39,41,45,48,50H,7-10,15-25H2,1-6H3,(H,44,46)/t29?,32-,34-,35+,36-,37-,38?,39+,41?,42+,43+/m0/s1.

What are the key properties of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?

N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide has a molecular weight of 689.04 g/mol, XLogP of 8.52, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is sourced from PubChem (CID 175460777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).