(1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C49H68N2O11 — CID 162833027

About (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

(1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162833027) has the molecular formula C49H68N2O11 and a molecular weight of 861.09 g/mol. Its IUPAC name is (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 162833027
• Molecular Formula: C49H68N2O11
• Molecular Weight: 861.09 g/mol
• Exact Mass: 860.48
• IUPAC Name: (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC(C)CC[C@]1(C)O[C@H]2C3(CCCC3)C(=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(C)[C@H](O)C(=O)[C@@H]31
• InChI: InChI=1S/C49H68N2O11/c1-26(2)10-17-45(4)37-36(54)38(55)46(5)35(48(37)24-59-43(57)47(42(48)62-45)14-6-7-15-47)11-16-44(3)39(60-41(56)40-49(44,46)61-40)30-13-19-58-34(30)21-31(33(53)23-52)27-8-9-29-28(20-27)12-18-51-25-50-22-32(29)51/h12-13,18-19,26-29,31-33,35,37-40,42,50,52-53,55H,6-11,14-17,20-25H2,1-5H3/t27-,28+,29-,31-,32-,33+,35-,37+,38+,39-,40+,42-,44-,45-,46-,48+,49+/m0/s1
• InChIKey: CIZSMRDLYRTXPU-KATBVRECSA-N
• XLogP: 5.00
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.09
LogP ≤ 5	5.00
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,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162833027) is (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC(C)CC[C@]1(C)O[C@H]2C3(CCCC3)C(=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(C)[C@H](O)C(=O)[C@@H]31.

What is the InChIKey of (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is CIZSMRDLYRTXPU-KATBVRECSA-N. The full InChI is InChI=1S/C49H68N2O11/c1-26(2)10-17-45(4)37-36(54)38(55)46(5)35(48(37)24-59-43(57)47(42(48)62-45)14-6-7-15-47)11-16-44(3)39(60-41(56)40-49(44,46)61-40)30-13-19-58-34(30)21-31(33(53)23-52)27-8-9-29-28(20-27)12-18-51-25-50-22-32(29)51/h12-13,18-19,26-29,31-33,35,37-40,42,50,52-53,55H,6-11,14-17,20-25H2,1-5H3/t27-,28+,29-,31-,32-,33+,35-,37+,38+,39-,40+,42-,44-,45-,46-,48+,49+/m0/s1.

What are the key properties of (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

(1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 861.09 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7R,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]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162833027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).