(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione

C63H80N2O11 — CID 163082254

IUPAC(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
SMILESCC1(C)O[C@@]23C=C[C@@H]4CCC[C@]45CC[C@]2(C5)C(=O)OC[C@@]32[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]3CCC[C@H](Cc4ccccc4)C3)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]([C@H]3CC[C@@H]4[C@H](C=CN5CNC[C@@H]45)C3)[C@H](O)CO)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C63H80N2O11/c1-56(2)50-49(68)51(69)62(41-12-7-11-37(28-41)27-36-9-5-4-6-10-36)48(60(50)34-73-55(71)59-24-23-58(33-59)20-8-13-40(58)16-22-61(59,60)76-56)17-21-57(3)52(74-54(70)53-63(57,62)75-53)43-19-26-72-47(43)30-44(46(67)32-66)38-14-15-42-39(29-38)18-25-65-35-64-31-45(42)65/h4-6,9-10,16,18-19,22,25-26,37-42,44-46,48,50-53,64,66-67,69H,7-8,11-15,17,20-21,23-24,27-35H2,1-3H3/t37-,38+,39-,40+,41+,42-,44+,45+,46-,48-,50-,51-,52+,53-,57+,58-,59+,60-,61+,62+,63-/m1/s1
InChIKeyCIDVLPJEQNYQKY-HLNQFCPJSA-N
MW1041.34 g/mol
LogP7.95
Rot. Bonds9

About (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione

(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione (PubChem CID 163082254) has the molecular formula C63H80N2O11 and a molecular weight of 1041.34 g/mol. Its IUPAC name is (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione.

Molecular Properties

Compound Name(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
PubChem CID163082254
Molecular FormulaC63H80N2O11
Molecular Weight1041.34 g/mol
Exact Mass1040.58
IUPAC Name(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
SMILESCC1(C)O[C@@]23C=C[C@@H]4CCC[C@]45CC[C@]2(C5)C(=O)OC[C@@]32[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]3CCC[C@H](Cc4ccccc4)C3)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]([C@H]3CC[C@@H]4[C@H](C=CN5CNC[C@@H]45)C3)[C@H](O)CO)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C63H80N2O11/c1-56(2)50-49(68)51(69)62(41-12-7-11-37(28-41)27-36-9-5-4-6-10-36)48(60(50)34-73-55(71)59-24-23-58(33-59)20-8-13-40(58)16-22-61(59,60)76-56)17-21-57(3)52(74-54(70)53-63(57,62)75-53)43-19-26-72-47(43)30-44(46(67)32-66)38-14-15-42-39(29-38)18-25-65-35-64-31-45(42)65/h4-6,9-10,16,18-19,22,25-26,37-42,44-46,48,50-53,64,66-67,69H,7-8,11-15,17,20-21,23-24,27-35H2,1-3H3/t37-,38+,39-,40+,41+,42-,44+,45+,46-,48-,50-,51-,52+,53-,57+,58-,59+,60-,61+,62+,63-/m1/s1
InChIKeyCIDVLPJEQNYQKY-HLNQFCPJSA-N
XLogP7.95
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.34
LogP ≤ 57.95
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 (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
The IUPAC name of (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione (CID 163082254) is (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione.
What is the SMILES notation for (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
The canonical SMILES for (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione is CC1(C)O[C@@]23C=C[C@@H]4CCC[C@]45CC[C@]2(C5)C(=O)OC[C@@]32[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]3CCC[C@H](Cc4ccccc4)C3)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]([C@H]3CC[C@@H]4[C@H](C=CN5CNC[C@@H]45)C3)[C@H](O)CO)OC(=O)[C@H]3O[C@@]312.
What is the InChIKey of (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
The InChIKey is CIDVLPJEQNYQKY-HLNQFCPJSA-N. The full InChI is InChI=1S/C63H80N2O11/c1-56(2)50-49(68)51(69)62(41-12-7-11-37(28-41)27-36-9-5-4-6-10-36)48(60(50)34-73-55(71)59-24-23-58(33-59)20-8-13-40(58)16-22-61(59,60)76-56)17-21-57(3)52(74-54(70)53-63(57,62)75-53)43-19-26-72-47(43)30-44(46(67)32-66)38-14-15-42-39(29-38)18-25-65-35-64-31-45(42)65/h4-6,9-10,16,18-19,22,25-26,37-42,44-46,48,50-53,64,66-67,69H,7-8,11-15,17,20-21,23-24,27-35H2,1-3H3/t37-,38+,39-,40+,41+,42-,44+,45+,46-,48-,50-,51-,52+,53-,57+,58-,59+,60-,61+,62+,63-/m1/s1.
What are the key properties of (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione has a molecular weight of 1041.34 g/mol, XLogP of 7.95, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,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-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione is sourced from PubChem (CID 163082254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).