(1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione

C63H80N2O11 — CID 163004518

About (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione

(1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione (PubChem CID 163004518) has the molecular formula C63H80N2O11 and a molecular weight of 1041.34 g/mol. Its IUPAC name is (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione.

Molecular Properties

• Compound Name: (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione
• PubChem CID: 163004518
• Molecular Formula: C63H80N2O11
• Molecular Weight: 1041.34 g/mol
• Exact Mass: 1040.58
• IUPAC Name: (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione
• SMILES: C[C@@H]1[C@H]2CCCC[C@H]2CC[C@@]12C=CC[C@]13O[C@]45C(=C[C@@H]21)C[C@@H]1CCC[C@]12C[C@@H]1C[C@@]6(C)[C@H](c7ccoc7C[C@@H]([C@@H]7CC[C@@H]8[C@H](C=CN9CNC[C@@H]89)C7)[C@H](O)CO)OC(=O)[C@H]7O[C@]76[C@]6(C)[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]25)[C@@H]16
• InChI: InChI=1S/C63H80N2O11/c1-32-39-10-5-4-8-33(39)13-19-58(32)17-7-18-61-46(58)24-38-23-37-9-6-16-59(37)27-36-26-56(2)52(41-15-21-72-45(41)25-42(44(67)29-66)34-11-12-40-35(22-34)14-20-65-31-64-28-43(40)65)74-55(71)53-63(56,75-53)57(3)48(36)60(49(61)47(68)51(57)69)30-73-54(70)50(59)62(38,60)76-61/h7,14-15,17,20-21,24,32-37,39-40,42-44,46,48-53,64,66-67,69H,4-6,8-13,16,18-19,22-23,25-31H2,1-3H3/t32-,33+,34-,35-,36+,37+,39-,40-,42+,43+,44-,46+,48+,49+,50-,51-,52+,53-,56+,57+,58+,59+,60-,61+,62+,63-/m1/s1
• InChIKey: HCZLEXGWWBEYFG-RFDINVBXSA-N
• XLogP: 7.53
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.34
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione?

The IUPAC name of (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione (CID 163004518) is (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione.

What is the SMILES notation for (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione?

The canonical SMILES for (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione is C[C@@H]1[C@H]2CCCC[C@H]2CC[C@@]12C=CC[C@]13O[C@]45C(=C[C@@H]21)C[C@@H]1CCC[C@]12C[C@@H]1C[C@@]6(C)[C@H](c7ccoc7C[C@@H]([C@@H]7CC[C@@H]8[C@H](C=CN9CNC[C@@H]89)C7)[C@H](O)CO)OC(=O)[C@H]7O[C@]76[C@]6(C)[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]25)[C@@H]16.

What is the InChIKey of (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione?

The InChIKey is HCZLEXGWWBEYFG-RFDINVBXSA-N. The full InChI is InChI=1S/C63H80N2O11/c1-32-39-10-5-4-8-33(39)13-19-58(32)17-7-18-61-46(58)24-38-23-37-9-6-16-59(37)27-36-26-56(2)52(41-15-21-72-45(41)25-42(44(67)29-66)34-11-12-40-35(22-34)14-20-65-31-64-28-43(40)65)74-55(71)53-63(56,75-53)57(3)48(36)60(49(61)47(68)51(57)69)30-73-54(70)50(59)62(38,60)76-61/h7,14-15,17,20-21,24,32-37,39-40,42-44,46,48-53,64,66-67,69H,4-6,8-13,16,18-19,22-23,25-31H2,1-3H3/t32-,33+,34-,35-,36+,37+,39-,40-,42+,43+,44-,46+,48+,49+,50-,51-,52+,53-,56+,57+,58+,59+,60-,61+,62+,63-/m1/s1.

What are the key properties of (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione?

(1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione has a molecular weight of 1041.34 g/mol, XLogP of 7.53, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4aS,5'R,6'R,7R,8R,8'S,8aS,13'S,17'S,21'S,23'R,25'S,26'R,29'S,31'R,32'S,33'S,35'S,36'R)-26'-[2-[(2S,3S)-2-[(6aS,8R,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]-33'-hydroxy-8,25',32'-trimethylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,12'-3,7,27,30-tetraoxaundecacyclo[21.12.1.01,6.05,21.06,15.08,13.08,35.017,21.025,31.029,31.032,36]hexatriaconta-10,14-diene]-4',28',34'-trione is sourced from PubChem (CID 163004518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).