(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C50H70N2O11 — CID 162834740

About (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162834740) has the molecular formula C50H70N2O11 and a molecular weight of 875.11 g/mol. Its IUPAC name is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162834740
• Molecular Formula: C50H70N2O11
• Molecular Weight: 875.11 g/mol
• Exact Mass: 874.50
• IUPAC Name: (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: CC(C)CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@@H]([C@H]5CC[C@H]6[C@H](C=CN7CNC[C@@H]67)C5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@@H]31
• InChI: InChI=1S/C50H70N2O11/c1-27(2)12-17-47(4)41-40(56)42(57)49(30-8-6-5-7-9-30)37(48(41)25-60-39(55)22-38(48)62-47)13-16-46(3)43(61-45(58)44-50(46,49)63-44)32-15-19-59-36(32)21-33(35(54)24-53)28-10-11-31-29(20-28)14-18-52-26-51-23-34(31)52/h14-15,18-19,27-31,33-35,37-38,41-44,51,53-54,57H,5-13,16-17,20-26H2,1-4H3/t28-,29+,31-,33-,34-,35+,37+,38-,41+,42+,43-,44+,46-,47-,48-,49-,50+/m0/s1
• InChIKey: DDXGNWVKVDJOMI-RQDRFAEJSA-N
• XLogP: 5.39
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.11
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162834740) is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

What is the SMILES notation for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The canonical SMILES for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC(C)CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@@H]([C@H]5CC[C@H]6[C@H](C=CN7CNC[C@@H]67)C5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@@H]31.

What is the InChIKey of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is DDXGNWVKVDJOMI-RQDRFAEJSA-N. The full InChI is InChI=1S/C50H70N2O11/c1-27(2)12-17-47(4)41-40(56)42(57)49(30-8-6-5-7-9-30)37(48(41)25-60-39(55)22-38(48)62-47)13-16-46(3)43(61-45(58)44-50(46,49)63-44)32-15-19-59-36(32)21-33(35(54)24-53)28-10-11-31-29(20-28)14-18-52-26-51-23-34(31)52/h14-15,18-19,27-31,33-35,37-38,41-44,51,53-54,57H,5-13,16-17,20-26H2,1-4H3/t28-,29+,31-,33-,34-,35+,37+,38-,41+,42+,43-,44+,46-,47-,48-,49-,50+/m0/s1.

What are the key properties of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 875.11 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[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]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162834740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).