[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate

C64H78N6O10 — CID 176554091

About [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate (PubChem CID 176554091) has the molecular formula C64H78N6O10 and a molecular weight of 1091.36 g/mol. Its IUPAC name is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate
• PubChem CID: 176554091
• Molecular Formula: C64H78N6O10
• Molecular Weight: 1091.36 g/mol
• Exact Mass: 1090.58
• IUPAC Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(CCCCCCCN(C)c5ccc([C@H]6C[C@@]7(C)[C@@H](CC[C@]7(OC(C)=O)C(C)=O)[C@@H]7CCC8=CC(=O)CCC8=C76)cc5)CC4)ccc3nc2-1
• InChI: InChI=1S/C64H78N6O10/c1-8-63(77)53-34-55-58-43(36-70(55)59(74)51(53)38-78-60(63)75)33-48-50(37-66(5)6)56(23-22-54(48)65-58)79-61(76)69-30-28-68(29-31-69)27-13-11-9-10-12-26-67(7)44-17-14-41(15-18-44)49-35-62(4)52(24-25-64(62,39(2)71)80-40(3)72)47-20-16-42-32-45(73)19-21-46(42)57(47)49/h14-15,17-18,22-23,32-34,47,49,52,77H,8-13,16,19-21,24-31,35-38H2,1-7H3/t47-,49+,52-,62-,63-,64-/m0/s1
• InChIKey: KFKHGTIMGLMCPX-YBMXHHGHSA-N
• XLogP: 9.13
• TPSA: 181.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.36
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate?

The IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate (CID 176554091) is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate.

What is the SMILES notation for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate?

The canonical SMILES for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(CCCCCCCN(C)c5ccc([C@H]6C[C@@]7(C)[C@@H](CC[C@]7(OC(C)=O)C(C)=O)[C@@H]7CCC8=CC(=O)CCC8=C76)cc5)CC4)ccc3nc2-1.

What is the InChIKey of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate?

The InChIKey is KFKHGTIMGLMCPX-YBMXHHGHSA-N. The full InChI is InChI=1S/C64H78N6O10/c1-8-63(77)53-34-55-58-43(36-70(55)59(74)51(53)38-78-60(63)75)33-48-50(37-66(5)6)56(23-22-54(48)65-58)79-61(76)69-30-28-68(29-31-69)27-13-11-9-10-12-26-67(7)44-17-14-41(15-18-44)49-35-62(4)52(24-25-64(62,39(2)71)80-40(3)72)47-20-16-42-32-45(73)19-21-46(42)57(47)49/h14-15,17-18,22-23,32-34,47,49,52,77H,8-13,16,19-21,24-31,35-38H2,1-7H3/t47-,49+,52-,62-,63-,64-/m0/s1.

What are the key properties of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate?

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate has a molecular weight of 1091.36 g/mol, XLogP of 9.13, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperazine-1-carboxylate is sourced from PubChem (CID 176554091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).