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

C42H52N2O10 — CID 163026947

IUPAC(1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H](CO)[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
InChIInChI=1S/C42H52N2O10/c1-37(2)41-11-4-10-39(32(47)33(41)48)29(40(41)20-51-31(46)17-30(40)53-37)7-12-38(3)34(52-36(49)35-42(38,39)54-35)26-9-14-50-28(26)16-24(19-45)22-5-6-25-23(15-22)8-13-44-21-43-18-27(25)44/h4,8-9,11,13-14,22-25,27,29-30,32,34-35,43,45,47H,5-7,10,12,15-21H2,1-3H3/t22-,23+,24+,25-,27+,29-,30-,32+,34-,35+,38-,39-,40-,41+,42+/m0/s1
InChIKeyKGTFIVYLZGPJPE-GVMAKBLOSA-N
MW744.88 g/mol
LogP3.36
Rot. Bonds5

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

(1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione (PubChem CID 163026947) has the molecular formula C42H52N2O10 and a molecular weight of 744.88 g/mol. Its IUPAC name is (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione.

Molecular Properties

Compound Name(1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione
PubChem CID163026947
Molecular FormulaC42H52N2O10
Molecular Weight744.88 g/mol
Exact Mass744.36
IUPAC Name(1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H](CO)[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
InChIInChI=1S/C42H52N2O10/c1-37(2)41-11-4-10-39(32(47)33(41)48)29(40(41)20-51-31(46)17-30(40)53-37)7-12-38(3)34(52-36(49)35-42(38,39)54-35)26-9-14-50-28(26)16-24(19-45)22-5-6-25-23(15-22)8-13-44-21-43-18-27(25)44/h4,8-9,11,13-14,22-25,27,29-30,32,34-35,43,45,47H,5-7,10,12,15-21H2,1-3H3/t22-,23+,24+,25-,27+,29-,30-,32+,34-,35+,38-,39-,40-,41+,42+/m0/s1
InChIKeyKGTFIVYLZGPJPE-GVMAKBLOSA-N
XLogP3.36
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?
The IUPAC name of (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione (CID 163026947) is (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione.
What is the SMILES notation for (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?
The canonical SMILES for (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione is CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H](CO)[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,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?
The InChIKey is KGTFIVYLZGPJPE-GVMAKBLOSA-N. The full InChI is InChI=1S/C42H52N2O10/c1-37(2)41-11-4-10-39(32(47)33(41)48)29(40(41)20-51-31(46)17-30(40)53-37)7-12-38(3)34(52-36(49)35-42(38,39)54-35)26-9-14-50-28(26)16-24(19-45)22-5-6-25-23(15-22)8-13-44-21-43-18-27(25)44/h4,8-9,11,13-14,22-25,27,29-30,32,34-35,43,45,47H,5-7,10,12,15-21H2,1-3H3/t22-,23+,24+,25-,27+,29-,30-,32+,34-,35+,38-,39-,40-,41+,42+/m0/s1.
What are the key properties of (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?
(1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione has a molecular weight of 744.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,8S,11R,12R,17S,20S,24S)-7-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione is sourced from PubChem (CID 163026947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).