1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid

C67H81F2N5O12 — CID 159991950

About 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 159991950) has the molecular formula C67H81F2N5O12 and a molecular weight of 1186.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 159991950
• Molecular Formula: C67H81F2N5O12
• Molecular Weight: 1186.40 g/mol
• Exact Mass: 1185.58
• IUPAC Name: 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(OC(=O)c3c(C)n(C4CC4)c4c(OC)c(N5CC6CCCN(CCC(=O)[C@@]7(O)CC[C@H]8[C@@H]9CCC%10=CC(=O)C=C[C@]%10(C)[C@H]9[C@@H](O)C[C@@]87C)C6C5)c(F)c(C)c4c3=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)O)c(C)n(C3CC3)c12
• InChI: InChI=1S/C67H81F2N5O12/c1-32-29-71(57-53(68)33(2)48-55(61(57)84-8)73(39-13-14-39)35(4)50(59(48)78)63(80)81)25-20-46(32)86-64(82)51-36(5)74(40-15-16-40)56-49(60(51)79)34(3)54(69)58(62(56)85-9)72-30-37-11-10-24-70(44(37)31-72)26-21-47(77)67(83)23-19-43-42-17-12-38-27-41(75)18-22-65(38,6)52(42)45(76)28-66(43,67)7/h18,22,27,32,37,39-40,42-46,52,76,83H,10-17,19-21,23-26,28-31H2,1-9H3,(H,80,81)/t32?,37?,42-,43-,44?,45-,46?,52+,65-,66-,67-/m0/s1
• InChIKey: GOUDKSLGJUENGE-TXLNNWLXSA-N
• XLogP: 9.15
• TPSA: 210.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.40
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid (CID 159991950) is 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC(OC(=O)c3c(C)n(C4CC4)c4c(OC)c(N5CC6CCCN(CCC(=O)[C@@]7(O)CC[C@H]8[C@@H]9CCC%10=CC(=O)C=C[C@]%10(C)[C@H]9[C@@H](O)C[C@@]87C)C6C5)c(F)c(C)c4c3=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)O)c(C)n(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GOUDKSLGJUENGE-TXLNNWLXSA-N. The full InChI is InChI=1S/C67H81F2N5O12/c1-32-29-71(57-53(68)33(2)48-55(61(57)84-8)73(39-13-14-39)35(4)50(59(48)78)63(80)81)25-20-46(32)86-64(82)51-36(5)74(40-15-16-40)56-49(60(51)79)34(3)54(69)58(62(56)85-9)72-30-37-11-10-24-70(44(37)31-72)26-21-47(77)67(83)23-19-43-42-17-12-38-27-41(75)18-22-65(38,6)52(42)45(76)28-66(43,67)7/h18,22,27,32,37,39-40,42-46,52,76,83H,10-17,19-21,23-26,28-31H2,1-9H3,(H,80,81)/t32?,37?,42-,43-,44?,45-,46?,52+,65-,66-,67-/m0/s1.

What are the key properties of 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1186.40 g/mol, XLogP of 9.15, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[1-cyclopropyl-7-[1-[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carbonyl]oxy-3-methylpiperidin-1-yl]-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 159991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).