(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

C54H64N2O9 — CID 163082891

About (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (PubChem CID 163082891) has the molecular formula C54H64N2O9 and a molecular weight of 885.11 g/mol. Its IUPAC name is (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
• PubChem CID: 163082891
• Molecular Formula: C54H64N2O9
• Molecular Weight: 885.11 g/mol
• Exact Mass: 884.46
• IUPAC Name: (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
• SMILES: CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@]3(c1ccoc1CC[C@@H]1CC[C@H]3[C@H](C=CN4CNC[C@@H]34)C1)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12
• InChI: InChI=1S/C54H64N2O9/c1-49(2)45-44(58)46(59)53-38-26-33(24-31-8-5-4-6-9-31)11-14-34(38)10-7-20-52(37-19-23-61-40(37)16-13-32-12-15-36-35(25-32)18-22-56-30-55-28-39(36)56)50(3,54(53)47(64-54)48(60)65-52)21-17-41(53)51(45)29-62-43(57)27-42(51)63-49/h4-6,8-9,18-19,22-23,32-36,38-39,41-42,45-47,55,59H,11-17,20-21,24-30H2,1-3H3/t32-,33+,34+,35+,36-,38-,39-,41+,42-,45+,46+,47+,50-,51-,52-,53-,54+/m0/s1
• InChIKey: YTSFSLWJNZTJIP-CPBHYDMQSA-N
• XLogP: 6.65
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.11
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

The IUPAC name of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (CID 163082891) is (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.

What is the SMILES notation for (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

The canonical SMILES for (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@]3(c1ccoc1CC[C@@H]1CC[C@H]3[C@H](C=CN4CNC[C@@H]34)C1)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12.

What is the InChIKey of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

The InChIKey is YTSFSLWJNZTJIP-CPBHYDMQSA-N. The full InChI is InChI=1S/C54H64N2O9/c1-49(2)45-44(58)46(59)53-38-26-33(24-31-8-5-4-6-9-31)11-14-34(38)10-7-20-52(37-19-23-61-40(37)16-13-32-12-15-36-35(25-32)18-22-56-30-55-28-39(36)56)50(3,54(53)47(64-54)48(60)65-52)21-17-41(53)51(45)29-62-43(57)27-42(51)63-49/h4-6,8-9,18-19,22-23,32-36,38-39,41-42,45-47,55,59H,11-17,20-21,24-30H2,1-3H3/t32-,33+,34+,35+,36-,38-,39-,41+,42-,45+,46+,47+,50-,51-,52-,53-,54+/m0/s1.

What are the key properties of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione has a molecular weight of 885.11 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is sourced from PubChem (CID 163082891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).