(1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione

C45H56N2O9 — CID 163063485

About (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione

(1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione (PubChem CID 163063485) has the molecular formula C45H56N2O9 and a molecular weight of 768.95 g/mol. Its IUPAC name is (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione.

Molecular Properties

• Compound Name: (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione
• PubChem CID: 163063485
• Molecular Formula: C45H56N2O9
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.40
• IUPAC Name: (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione
• SMILES: CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5CC[C@H]5CC[C@@H]6[C@H](C=CN7CNC[C@@H]67)C5)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O
• InChI: InChI=1S/C45H56N2O9/c1-39(2)44-17-6-16-42(32(48)33(44)49)31(43(44)23-53-38(51)41(37(43)56-39)14-4-5-15-41)11-18-40(3)34(54-36(50)35-45(40,42)55-35)28-13-20-52-30(28)10-8-25-7-9-27-26(21-25)12-19-47-24-46-22-29(27)47/h6,12-13,17,19-20,25-27,29,31-32,34-35,37,46,48H,4-5,7-11,14-16,18,21-24H2,1-3H3/t25-,26-,27-,29+,31+,32-,34+,35-,37+,40+,42+,43+,44-,45-/m1/s1
• InChIKey: LKNGVISBPLMPTN-DTAPPLOSSA-N
• XLogP: 5.31
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione?

The IUPAC name of (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione (CID 163063485) is (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione.

What is the SMILES notation for (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione?

The canonical SMILES for (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione is CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5CC[C@H]5CC[C@@H]6[C@H](C=CN7CNC[C@@H]67)C5)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O.

What is the InChIKey of (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione?

The InChIKey is LKNGVISBPLMPTN-DTAPPLOSSA-N. The full InChI is InChI=1S/C45H56N2O9/c1-39(2)44-17-6-16-42(32(48)33(44)49)31(43(44)23-53-38(51)41(37(43)56-39)14-4-5-15-41)11-18-40(3)34(54-36(50)35-45(40,42)55-35)28-13-20-52-30(28)10-8-25-7-9-27-26(21-25)12-19-47-24-46-22-29(27)47/h6,12-13,17,19-20,25-27,29,31-32,34-35,37,46,48H,4-5,7-11,14-16,18,21-24H2,1-3H3/t25-,26-,27-,29+,31+,32-,34+,35-,37+,40+,42+,43+,44-,45-/m1/s1.

What are the key properties of (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione?

(1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione has a molecular weight of 768.95 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,7R,8S,11R,12R,17R,20S,24S)-7-[2-[2-[(6aS,8R,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-24-hydroxy-8,19,19-trimethylspiro[3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-16,1'-cyclopentane]-5,15,25-trione is sourced from PubChem (CID 163063485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).