[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate

C61H71N5O10 — CID 174316586

About [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate

[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate (PubChem CID 174316586) has the molecular formula C61H71N5O10 and a molecular weight of 1034.26 g/mol. Its IUPAC name is [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate
• PubChem CID: 174316586
• Molecular Formula: C61H71N5O10
• Molecular Weight: 1034.26 g/mol
• Exact Mass: 1033.52
• IUPAC Name: [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate
• SMILES: CC[C@@]1(OC(=O)N2CCN(CCCCCCN(C)c3ccc([C@H]4C[C@@]5(C)[C@@H](CC[C@]5(OC(C)=O)C(C)=O)[C@@H]5CCC6=CC(=O)CCC6=C54)cc3)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1
• InChI: InChI=1S/C61H71N5O10/c1-7-60(51-33-53-55-42(30-41-32-45(73-6)18-21-52(41)62-55)35-66(53)56(70)49(51)36-74-57(60)71)76-58(72)65-28-26-64(27-29-65)25-11-9-8-10-24-63(5)43-15-12-39(13-16-43)48-34-59(4)50(22-23-61(59,37(2)67)75-38(3)68)47-19-14-40-31-44(69)17-20-46(40)54(47)48/h12-13,15-16,18,21,30-33,47-48,50H,7-11,14,17,19-20,22-29,34-36H2,1-6H3/t47-,48+,50-,59-,60-,61-/m0/s1
• InChIKey: JYKJGTPMUBKYDV-XMRXXPGESA-N
• XLogP: 9.34
• TPSA: 166.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.26
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate?

The IUPAC name of [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate (CID 174316586) is [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate.

What is the SMILES notation for [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate?

The canonical SMILES for [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate is CC[C@@]1(OC(=O)N2CCN(CCCCCCN(C)c3ccc([C@H]4C[C@@]5(C)[C@@H](CC[C@]5(OC(C)=O)C(C)=O)[C@@H]5CCC6=CC(=O)CCC6=C54)cc3)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate?

The InChIKey is JYKJGTPMUBKYDV-XMRXXPGESA-N. The full InChI is InChI=1S/C61H71N5O10/c1-7-60(51-33-53-55-42(30-41-32-45(73-6)18-21-52(41)62-55)35-66(53)56(70)49(51)36-74-57(60)71)76-58(72)65-28-26-64(27-29-65)25-11-9-8-10-24-63(5)43-15-12-39(13-16-43)48-34-59(4)50(22-23-61(59,37(2)67)75-38(3)68)47-19-14-40-31-44(69)17-20-46(40)54(47)48/h12-13,15-16,18,21,30-33,47-48,50H,7-11,14,17,19-20,22-29,34-36H2,1-6H3/t47-,48+,50-,59-,60-,61-/m0/s1.

What are the key properties of [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate?

[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate has a molecular weight of 1034.26 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[6-[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]hexyl]piperazine-1-carboxylate is sourced from PubChem (CID 174316586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).