[(19S)-10,19-diethyl-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,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 — IUPAC name, SMILES, InChIKey & properties

Name: [(19S)-10,19-diethyl-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,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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(19S)-10,19-diethyl-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,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)-10,19-diethyl-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,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 166011574) has the molecular formula C62H73N5O10 and a molecular weight of 1048.29 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-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,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)-10,19-diethyl-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,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	166011574
Molecular Formula	C62H73N5O10
Molecular Weight	1048.29 g/mol
Exact Mass	1047.54
IUPAC Name	[(19S)-10,19-diethyl-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,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	CCc1c2c(nc3ccc(OC(=O)N4CCN(CCCCCCN(C)c5ccc(C6C[C@@]7(C)[C@@H](CC[C@]7(OC(C)=O)C(C)=O)[C@@H]7CCC8=CC(=O)CCC8=C67)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI	InChI=1S/C62H73N5O10/c1-7-44-47-32-43(19-22-53(47)63-56-49(44)35-67-54(56)33-52-50(57(67)71)36-75-58(72)61(52,74)8-2)76-59(73)66-29-27-65(28-30-66)26-12-10-9-11-25-64(6)41-16-13-39(14-17-41)48-34-60(5)51(23-24-62(60,37(3)68)77-38(4)69)46-20-15-40-31-42(70)18-21-45(40)55(46)48/h13-14,16-17,19,22,31-33,46,48,51,74H,7-12,15,18,20-21,23-30,34-36H2,1-6H3/t46-,48?,51-,60-,61-,62-/m0/s1
InChIKey	YSJMHBSCZYGMAL-DIKRWVHDSA-N
XLogP	9.25
TPSA	177.88 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.29
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-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,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)-10,19-diethyl-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,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 166011574) is [(19S)-10,19-diethyl-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,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)-10,19-diethyl-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,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)-10,19-diethyl-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,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 CCc1c2c(nc3ccc(OC(=O)N4CCN(CCCCCCN(C)c5ccc(C6C[C@@]7(C)[C@@H](CC[C@]7(OC(C)=O)C(C)=O)[C@@H]7CCC8=CC(=O)CCC8=C67)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-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,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 YSJMHBSCZYGMAL-DIKRWVHDSA-N. The full InChI is InChI=1S/C62H73N5O10/c1-7-44-47-32-43(19-22-53(47)63-56-49(44)35-67-54(56)33-52-50(57(67)71)36-75-58(72)61(52,74)8-2)76-59(73)66-29-27-65(28-30-66)26-12-10-9-11-25-64(6)41-16-13-39(14-17-41)48-34-60(5)51(23-24-62(60,37(3)68)77-38(4)69)46-20-15-40-31-42(70)18-21-45(40)55(46)48/h13-14,16-17,19,22,31-33,46,48,51,74H,7-12,15,18,20-21,23-30,34-36H2,1-6H3/t46-,48?,51-,60-,61-,62-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-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,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?

Where does this data come from?

All data for [(19S)-10,19-diethyl-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,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 166011574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).