[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate

C66H82N6O9 — CID 170407787

IUPAC[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate
SMILESC=C1OCc2c(cc3n(c2=O)Cc2cc4c(CN(C)C)c(OC(=O)N5C[C@@H](C)N(CCCCCCN(C)c6ccc([C@H]7C[C@@]8(C)[C@@H](CC[C@]8(OC(C)=O)C(C)=O)[C@@H]8CCC9=CC(=O)CCC9=C87)cc6)C[C@@H]5C)ccc4nc2-3)[C@@]1(O)CC
InChIInChI=1S/C66H82N6O9/c1-11-65(78)42(5)79-38-54-56(65)32-58-61-46(36-72(58)62(54)76)31-51-53(37-68(8)9)59(25-24-57(51)67-61)80-63(77)71-35-39(2)70(34-40(71)3)29-15-13-12-14-28-69(10)47-19-16-44(17-20-47)52-33-64(7)55(26-27-66(64,41(4)73)81-43(6)74)50-22-18-45-30-48(75)21-23-49(45)60(50)52/h16-17,19-20,24-25,30-32,39-40,50,52,55,78H,5,11-15,18,21-23,26-29,33-38H2,1-4,6-10H3/t39-,40+,50+,52-,55+,64+,65-,66+/m1/s1
InChIKeyTUSIVEUWVUMWIT-QJRPPOLWSA-N
MW1103.41 g/mol
LogP10.51
Rot. Bonds15

About [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170407787) has the molecular formula C66H82N6O9 and a molecular weight of 1103.41 g/mol. Its IUPAC name is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID170407787
Molecular FormulaC66H82N6O9
Molecular Weight1103.41 g/mol
Exact Mass1102.61
IUPAC Name[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate
SMILESC=C1OCc2c(cc3n(c2=O)Cc2cc4c(CN(C)C)c(OC(=O)N5C[C@@H](C)N(CCCCCCN(C)c6ccc([C@H]7C[C@@]8(C)[C@@H](CC[C@]8(OC(C)=O)C(C)=O)[C@@H]8CCC9=CC(=O)CCC9=C87)cc6)C[C@@H]5C)ccc4nc2-3)[C@@]1(O)CC
InChIInChI=1S/C66H82N6O9/c1-11-65(78)42(5)79-38-54-56(65)32-58-61-46(36-72(58)62(54)76)31-51-53(37-68(8)9)59(25-24-57(51)67-61)80-63(77)71-35-39(2)70(34-40(71)3)29-15-13-12-14-28-69(10)47-19-16-44(17-20-47)52-33-64(7)55(26-27-66(64,41(4)73)81-43(6)74)50-22-18-45-30-48(75)21-23-49(45)60(50)52/h16-17,19-20,24-25,30-32,39-40,50,52,55,78H,5,11-15,18,21-23,26-29,33-38H2,1-4,6-10H3/t39-,40+,50+,52-,55+,64+,65-,66+/m1/s1
InChIKeyTUSIVEUWVUMWIT-QJRPPOLWSA-N
XLogP10.51
TPSA164.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.41
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate (CID 170407787) is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate is C=C1OCc2c(cc3n(c2=O)Cc2cc4c(CN(C)C)c(OC(=O)N5C[C@@H](C)N(CCCCCCN(C)c6ccc([C@H]7C[C@@]8(C)[C@@H](CC[C@]8(OC(C)=O)C(C)=O)[C@@H]8CCC9=CC(=O)CCC9=C87)cc6)C[C@@H]5C)ccc4nc2-3)[C@@]1(O)CC.
What is the InChIKey of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is TUSIVEUWVUMWIT-QJRPPOLWSA-N. The full InChI is InChI=1S/C66H82N6O9/c1-11-65(78)42(5)79-38-54-56(65)32-58-61-46(36-72(58)62(54)76)31-51-53(37-68(8)9)59(25-24-57(51)67-61)80-63(77)71-35-39(2)70(34-40(71)3)29-15-13-12-14-28-69(10)47-19-16-44(17-20-47)52-33-64(7)55(26-27-66(64,41(4)73)81-43(6)74)50-22-18-45-30-48(75)21-23-49(45)60(50)52/h16-17,19-20,24-25,30-32,39-40,50,52,55,78H,5,11-15,18,21-23,26-29,33-38H2,1-4,6-10H3/t39-,40+,50+,52-,55+,64+,65-,66+/m1/s1.
What are the key properties of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate?
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 1103.41 g/mol, XLogP of 10.51, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-18-methylidene-14-oxo-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] (2S,5R)-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]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170407787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).