1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C51H55F2N3O14 — CID 85472505

About 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 85472505) has the molecular formula C51H55F2N3O14 and a molecular weight of 972.00 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 85472505
• Molecular Formula: C51H55F2N3O14
• Molecular Weight: 972.00 g/mol
• Exact Mass: 971.37
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(C(=O)OCOC(=O)c3ccc(C(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@H]5C6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@@]54C)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C51H55F2N3O14/c1-26-18-36-35-13-10-30-19-32(57)14-15-48(30,3)50(35,53)38(58)21-49(36,4)51(26,66)39(59)24-68-45(63)28-6-8-29(9-7-28)46(64)69-25-70-47(65)55-17-16-54(22-27(55)2)41-37(52)20-33-40(43(41)67-5)56(31-11-12-31)23-34(42(33)60)44(61)62/h6-9,14-15,19-20,23,26-27,31,35-36,38,58,66H,10-13,16-18,21-22,24-25H2,1-5H3,(H,61,62)/t26-,27?,35?,36+,38+,48+,49+,50+,51+/m1/s1
• InChIKey: ADWLTLLCOAHPEE-BRNCWWTHSA-N
• XLogP: 5.72
• TPSA: 228.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.00
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 85472505) is 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C(=O)OCOC(=O)c3ccc(C(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@H]5C6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@@]54C)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ADWLTLLCOAHPEE-BRNCWWTHSA-N. The full InChI is InChI=1S/C51H55F2N3O14/c1-26-18-36-35-13-10-30-19-32(57)14-15-48(30,3)50(35,53)38(58)21-49(36,4)51(26,66)39(59)24-68-45(63)28-6-8-29(9-7-28)46(64)69-25-70-47(65)55-17-16-54(22-27(55)2)41-37(52)20-33-40(43(41)67-5)56(31-11-12-31)23-34(42(33)60)44(61)62/h6-9,14-15,19-20,23,26-27,31,35-36,38,58,66H,10-13,16-18,21-22,24-25H2,1-5H3,(H,61,62)/t26-,27?,35?,36+,38+,48+,49+,50+,51+/m1/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 972.00 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 85472505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).