[(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate

C60H69N5O8 — CID 170414281

About [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate

[(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate (PubChem CID 170414281) has the molecular formula C60H69N5O8 and a molecular weight of 988.24 g/mol. Its IUPAC name is [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate
• PubChem CID: 170414281
• Molecular Formula: C60H69N5O8
• Molecular Weight: 988.24 g/mol
• Exact Mass: 987.51
• IUPAC Name: [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCN(C)c5ccc([C@H]6C[C@]7(C)[C@@H](C(C)=O)CC[C@H]7[C@@H]7CCC8=CC(=O)CCC8=C76)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@H]3CC
• InChI: InChI=1S/C60H69N5O8/c1-6-41-46-30-40(18-23-52(46)61-56-48(41)33-65-53(56)31-45-42(7-2)58(70)72-34-49(45)57(65)69)73-59(71)64-27-25-63(26-28-64)54(68)11-9-8-10-24-62(5)38-15-12-36(13-16-38)47-32-60(4)50(35(3)66)21-22-51(60)44-19-14-37-29-39(67)17-20-43(37)55(44)47/h12-13,15-16,18,23,29-31,42,44,47,50-51H,6-11,14,17,19-22,24-28,32-34H2,1-5H3/t42-,44+,47-,50-,51+,60-/m1/s1
• InChIKey: GBZFCBBBJZDLTE-XVCYKPCLSA-N
• XLogP: 9.98
• TPSA: 148.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.24
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate?

The IUPAC name of [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate (CID 170414281) is [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate.

What is the SMILES notation for [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate?

The canonical SMILES for [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCN(C)c5ccc([C@H]6C[C@]7(C)[C@@H](C(C)=O)CC[C@H]7[C@@H]7CCC8=CC(=O)CCC8=C76)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@H]3CC.

What is the InChIKey of [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate?

The InChIKey is GBZFCBBBJZDLTE-XVCYKPCLSA-N. The full InChI is InChI=1S/C60H69N5O8/c1-6-41-46-30-40(18-23-52(46)61-56-48(41)33-65-53(56)31-45-42(7-2)58(70)72-34-49(45)57(65)69)73-59(71)64-27-25-63(26-28-64)54(68)11-9-8-10-24-62(5)38-15-12-36(13-16-38)47-32-60(4)50(35(3)66)21-22-51(60)44-19-14-37-29-39(67)17-20-43(37)55(44)47/h12-13,15-16,18,23,29-31,42,44,47,50-51H,6-11,14,17,19-22,24-28,32-34H2,1-5H3/t42-,44+,47-,50-,51+,60-/m1/s1.

What are the key properties of [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate?

[(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate has a molecular weight of 988.24 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R)-10,19-diethyl-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,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170414281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).