(1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione

C74H92N2O11 — CID 162823616

About (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione

(1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione (PubChem CID 162823616) has the molecular formula C74H92N2O11 and a molecular weight of 1185.55 g/mol. Its IUPAC name is (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione.

Molecular Properties

• Compound Name: (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione
• PubChem CID: 162823616
• Molecular Formula: C74H92N2O11
• Molecular Weight: 1185.55 g/mol
• Exact Mass: 1184.67
• IUPAC Name: (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione
• SMILES: C[C@@]12C[C@@H]3[C@H]4C[C@@H]5CC[C@@H]6CCC[C@]67CC[C@@]6(CC[C@@H]8CC9=CC[C@]%10(C)O[C@]9%11[C@@H](C(=O)OC[C@]%119[C@@H]3[C@@]([C@H]3CCC[C@H](Cc%11ccccc%11)C3)([C@H](O)C(=O)[C@@H]9%10)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN3CNC[C@@H]23)C1)[C@H](O)CO)[C@]846)[C@H]57
• InChI: InChI=1S/C74H92N2O11/c1-66-34-51-52-31-43-13-15-44-12-7-21-68(44)24-25-69(57(43)68)23-18-46-32-47-17-22-67(2)59-56(79)61(80)72(45-11-6-10-40(29-45)28-39-8-4-3-5-9-39,58(51)70(59)37-84-64(81)60(71(46,52)69)73(47,70)87-67)74(66)63(86-74)65(82)85-62(66)49-20-27-83-55(49)33-50(54(78)36-77)41-14-16-48-42(30-41)19-26-76-38-75-35-53(48)76/h3-5,8-9,17,19-20,26-27,40-46,48,50-54,57-63,75,77-78,80H,6-7,10-16,18,21-25,28-38H2,1-2H3/t40-,41+,42-,43+,44+,45+,46-,48+,50+,51-,52-,53+,54-,57-,58-,59-,60+,61-,62+,63-,66+,67+,68+,69+,70-,71+,72+,73+,74-/m1/s1
• InChIKey: NZVQJJCSONFWSO-ZQOFFYISSA-N
• XLogP: 10.00
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.55
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?

The IUPAC name of (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione (CID 162823616) is (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione.

What is the SMILES notation for (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?

The canonical SMILES for (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione is C[C@@]12C[C@@H]3[C@H]4C[C@@H]5CC[C@@H]6CCC[C@]67CC[C@@]6(CC[C@@H]8CC9=CC[C@]%10(C)O[C@]9%11[C@@H](C(=O)OC[C@]%119[C@@H]3[C@@]([C@H]3CCC[C@H](Cc%11ccccc%11)C3)([C@H](O)C(=O)[C@@H]9%10)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN3CNC[C@@H]23)C1)[C@H](O)CO)[C@]846)[C@H]57.

What is the InChIKey of (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?

The InChIKey is NZVQJJCSONFWSO-ZQOFFYISSA-N. The full InChI is InChI=1S/C74H92N2O11/c1-66-34-51-52-31-43-13-15-44-12-7-21-68(44)24-25-69(57(43)68)23-18-46-32-47-17-22-67(2)59-56(79)61(80)72(45-11-6-10-40(29-45)28-39-8-4-3-5-9-39,58(51)70(59)37-84-64(81)60(71(46,52)69)73(47,70)87-67)74(66)63(86-74)65(82)85-62(66)49-20-27-83-55(49)33-50(54(78)36-77)41-14-16-48-42(30-41)19-26-76-38-75-35-53(48)76/h3-5,8-9,17,19-20,26-27,40-46,48,50-54,57-63,75,77-78,80H,6-7,10-16,18,21-25,28-38H2,1-2H3/t40-,41+,42-,43+,44+,45+,46-,48+,50+,51-,52-,53+,54-,57-,58-,59-,60+,61-,62+,63-,66+,67+,68+,69+,70-,71+,72+,73+,74-/m1/s1.

What are the key properties of (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione?

(1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione has a molecular weight of 1185.55 g/mol, XLogP of 10.00, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S,8S,12S,15S,18R,23S,24S,26S,27S,28R,30S,33R,34S,36R,37R,38R,42R,44R)-33-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-27-[(1S,3S)-3-benzylcyclohexyl]-26-hydroxy-23,34-dimethyl-29,32,40,43-tetraoxatetradecacyclo[21.18.2.15,12.02,15.02,18.03,36.08,12.020,42.024,38.027,37.028,30.028,34.038,42.015,44]tetratetracont-20-ene-25,31,41-trione is sourced from PubChem (CID 162823616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).