1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H76N4O11S — CID 78145317

About 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 78145317) has the molecular formula C53H76N4O11S and a molecular weight of 977.27 g/mol. Its IUPAC name is 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 78145317
• Molecular Formula: C53H76N4O11S
• Molecular Weight: 977.27 g/mol
• Exact Mass: 976.52
• IUPAC Name: 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCOCCCCC2Cc3cc(O)ccc3C3CCC4(C)C(O)CCC4C23)C(C)C)cc1
• InChI: InChI=1S/C53H76N4O11S/c1-34(2)49(52(63)57-31-41(59)29-45(57)51(62)54-30-36-8-10-37(11-9-36)50-35(3)55-33-69-50)56-47(61)32-68-26-25-67-24-23-66-22-21-65-20-19-64-18-6-5-7-38-27-39-28-40(58)12-13-42(39)43-16-17-53(4)44(48(38)43)14-15-46(53)60/h8-13,28,33-34,38,41,43-46,48-49,58-60H,5-7,14-27,29-32H2,1-4H3,(H,54,62)(H,56,61)
• InChIKey: OUWPMPNUSXMZNO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 198.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 78145317) is 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCOCCCCC2Cc3cc(O)ccc3C3CCC4(C)C(O)CCC4C23)C(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OUWPMPNUSXMZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N4O11S/c1-34(2)49(52(63)57-31-41(59)29-45(57)51(62)54-30-36-8-10-37(11-9-36)50-35(3)55-33-69-50)56-47(61)32-68-26-25-67-24-23-66-22-21-65-20-19-64-18-6-5-7-38-27-39-28-40(58)12-13-42(39)43-16-17-53(4)44(48(38)43)14-15-46(53)60/h8-13,28,33-34,38,41,43-46,48-49,58-60H,5-7,14-27,29-32H2,1-4H3,(H,54,62)(H,56,61).

What are the key properties of 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 977.27 g/mol, XLogP of 5.94, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78145317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).