[(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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate

C62H72N6O11 — CID 165146163

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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate (PubChem CID 165146163) has the molecular formula C62H72N6O11 and a molecular weight of 1077.29 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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate
• PubChem CID: 165146163
• Molecular Formula: C62H72N6O11
• Molecular Weight: 1077.29 g/mol
• Exact Mass: 1076.53
• 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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)CCCCCN(C)c5ccc([C@H]6CC7[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/C62H72N6O11/c1-7-61(76)50-32-53-57-40(33-68(53)58(73)49(50)35-77-59(61)74)30-47-48(34-64(4)5)54(21-20-52(47)63-57)78-60(75)67-27-25-66(26-28-67)55(72)11-9-8-10-24-65(6)41-15-12-38(13-16-41)46-31-51-44(22-23-62(51,36(2)69)79-37(3)70)45-18-14-39-29-42(71)17-19-43(39)56(45)46/h12-13,15-16,20-21,29-30,32,44-46,51,76H,7-11,14,17-19,22-28,31,33-35H2,1-6H3/t44-,45-,46+,51?,61-,62-/m0/s1
• InChIKey: ZOAZFTPLUZLAOM-JBAFGQRESA-N
• XLogP: 7.88
• TPSA: 198.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.29
LogP ≤ 5	7.88
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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate (CID 165146163) 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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)CCCCCN(C)c5ccc([C@H]6CC7[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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate?

The InChIKey is ZOAZFTPLUZLAOM-JBAFGQRESA-N. The full InChI is InChI=1S/C62H72N6O11/c1-7-61(76)50-32-53-57-40(33-68(53)58(73)49(50)35-77-59(61)74)30-47-48(34-64(4)5)54(21-20-52(47)63-57)78-60(75)67-27-25-66(26-28-67)55(72)11-9-8-10-24-65(6)41-15-12-38(13-16-41)46-31-51-44(22-23-62(51,36(2)69)79-37(3)70)45-18-14-39-29-42(71)17-19-43(39)56(45)46/h12-13,15-16,20-21,29-30,32,44-46,51,76H,7-11,14,17-19,22-28,31,33-35H2,1-6H3/t44-,45-,46+,51?,61-,62-/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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate has a molecular weight of 1077.29 g/mol, XLogP of 7.88, 14 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-[6-[4-[(8S,11R,14S,17R)-17-acetyl-17-acetyloxy-3-oxo-2,6,7,8,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 165146163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).