(1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione

C74H90N2O11 — CID 162823628

IUPAC(1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione
SMILESC[C@@]12C[C@H]3[C@@H]4[C@@]56COC(=O)[C@]78C=C[C@@H]9C[C@H](CC%10=CC[C@](C)(O[C@]%1057)[C@H]6C(=O)[C@@H](O)[C@@]4([C@H]4CCC[C@H](Cc5ccccc5)C4)[C@]14O[C@@H]4C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN4CNC[C@@H]24)C1)[C@H](O)CO)[C@]81[C@H]3CC[C@H]2C3(CCCC3)CC[C@]921
InChIInChI=1S/C74H90N2O11/c1-65-35-51-52-15-16-56-67(21-6-7-22-67)25-26-68(56)44-18-24-70-64(82)84-38-69-58(51)71(45-12-8-11-41(30-45)29-40-9-4-3-5-10-40,60(80)57(79)59(69)66(2)23-17-46(73(69,70)87-66)33-47(32-44)72(52,68)70)74(65)62(86-74)63(81)85-61(65)49-20-28-83-55(49)34-50(54(78)37-77)42-13-14-48-43(31-42)19-27-76-39-75-36-53(48)76/h3-5,9-10,17-20,24,27-28,41-45,47-48,50-54,56,58-62,75,77-78,80H,6-8,11-16,21-23,25-26,29-39H2,1-2H3/t41-,42+,43-,44-,45+,47-,48+,50+,51-,52+,53+,54-,56+,58-,59-,60-,61+,62-,65+,66+,68+,69-,70+,71+,72-,73-,74-/m1/s1
InChIKeyKZCSOZDMDJSESY-QRPLJSKHSA-N
MW1183.54 g/mol
LogP9.92
Rot. Bonds9

About (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione

(1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione (PubChem CID 162823628) has the molecular formula C74H90N2O11 and a molecular weight of 1183.54 g/mol. Its IUPAC name is (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione.

Molecular Properties

Compound Name(1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione
PubChem CID162823628
Molecular FormulaC74H90N2O11
Molecular Weight1183.54 g/mol
Exact Mass1182.65
IUPAC Name(1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione
SMILESC[C@@]12C[C@H]3[C@@H]4[C@@]56COC(=O)[C@]78C=C[C@@H]9C[C@H](CC%10=CC[C@](C)(O[C@]%1057)[C@H]6C(=O)[C@@H](O)[C@@]4([C@H]4CCC[C@H](Cc5ccccc5)C4)[C@]14O[C@@H]4C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN4CNC[C@@H]24)C1)[C@H](O)CO)[C@]81[C@H]3CC[C@H]2C3(CCCC3)CC[C@]921
InChIInChI=1S/C74H90N2O11/c1-65-35-51-52-15-16-56-67(21-6-7-22-67)25-26-68(56)44-18-24-70-64(82)84-38-69-58(51)71(45-12-8-11-41(30-45)29-40-9-4-3-5-10-40,60(80)57(79)59(69)66(2)23-17-46(73(69,70)87-66)33-47(32-44)72(52,68)70)74(65)62(86-74)63(81)85-61(65)49-20-28-83-55(49)34-50(54(78)37-77)42-13-14-48-43(31-42)19-27-76-39-75-36-53(48)76/h3-5,9-10,17-20,24,27-28,41-45,47-48,50-54,56,58-62,75,77-78,80H,6-8,11-16,21-23,25-26,29-39H2,1-2H3/t41-,42+,43-,44-,45+,47-,48+,50+,51-,52+,53+,54-,56+,58-,59-,60-,61+,62-,65+,66+,68+,69-,70+,71+,72-,73-,74-/m1/s1
InChIKeyKZCSOZDMDJSESY-QRPLJSKHSA-N
XLogP9.92
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.54
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?
The IUPAC name of (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione (CID 162823628) is (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione.
What is the SMILES notation for (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?
The canonical SMILES for (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione is C[C@@]12C[C@H]3[C@@H]4[C@@]56COC(=O)[C@]78C=C[C@@H]9C[C@H](CC%10=CC[C@](C)(O[C@]%1057)[C@H]6C(=O)[C@@H](O)[C@@]4([C@H]4CCC[C@H](Cc5ccccc5)C4)[C@]14O[C@@H]4C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN4CNC[C@@H]24)C1)[C@H](O)CO)[C@]81[C@H]3CC[C@H]2C3(CCCC3)CC[C@]921.
What is the InChIKey of (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?
The InChIKey is KZCSOZDMDJSESY-QRPLJSKHSA-N. The full InChI is InChI=1S/C74H90N2O11/c1-65-35-51-52-15-16-56-67(21-6-7-22-67)25-26-68(56)44-18-24-70-64(82)84-38-69-58(51)71(45-12-8-11-41(30-45)29-40-9-4-3-5-10-40,60(80)57(79)59(69)66(2)23-17-46(73(69,70)87-66)33-47(32-44)72(52,68)70)74(65)62(86-74)63(81)85-61(65)49-20-28-83-55(49)34-50(54(78)37-77)42-13-14-48-43(31-42)19-27-76-39-75-36-53(48)76/h3-5,9-10,17-20,24,27-28,41-45,47-48,50-54,56,58-62,75,77-78,80H,6-8,11-16,21-23,25-26,29-39H2,1-2H3/t41-,42+,43-,44-,45+,47-,48+,50+,51-,52+,53+,54-,56+,58-,59-,60-,61+,62-,65+,66+,68+,69-,70+,71+,72-,73-,74-/m1/s1.
What are the key properties of (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?
(1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione has a molecular weight of 1183.54 g/mol, XLogP of 9.92, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R,9S,10R,13S,15R,16S,17S,19S,20S,25R,26R,27S,30S,34S,35S,38R)-10-[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]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione is sourced from PubChem (CID 162823628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).