(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol

C33H38N2O4 — CID 140929756

IUPAC(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
SMILESC[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C33H38N2O4/c1-31-6-4-21-11-24-22-12-23(22)25(35-16-27(37)28(38)17-35)14-32(24)7-8-33(21,39-32)29(31)13-26(36)30(31)19-3-2-18-5-9-34-15-20(18)10-19/h2-5,9-11,15,22-23,25-30,36-38H,6-8,12-14,16-17H2,1H3/t22-,23+,25-,26+,27-,28-,29+,30-,31-,32+,33?/m0/s1
InChIKeyGDBSVKKYKLXHIB-ILFVZXAOSA-N
MW526.68 g/mol
LogP3.71
Rot. Bonds2

About (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol (PubChem CID 140929756) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
PubChem CID140929756
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
SMILESC[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C33H38N2O4/c1-31-6-4-21-11-24-22-12-23(22)25(35-16-27(37)28(38)17-35)14-32(24)7-8-33(21,39-32)29(31)13-26(36)30(31)19-3-2-18-5-9-34-15-20(18)10-19/h2-5,9-11,15,22-23,25-30,36-38H,6-8,12-14,16-17H2,1H3/t22-,23+,25-,26+,27-,28-,29+,30-,31-,32+,33?/m0/s1
InChIKeyGDBSVKKYKLXHIB-ILFVZXAOSA-N
XLogP3.71
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol 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 (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol (CID 140929756) is (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol is C[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?
The InChIKey is GDBSVKKYKLXHIB-ILFVZXAOSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-31-6-4-21-11-24-22-12-23(22)25(35-16-27(37)28(38)17-35)14-32(24)7-8-33(21,39-32)29(31)13-26(36)30(31)19-3-2-18-5-9-34-15-20(18)10-19/h2-5,9-11,15,22-23,25-30,36-38H,6-8,12-14,16-17H2,1H3/t22-,23+,25-,26+,27-,28-,29+,30-,31-,32+,33?/m0/s1.
What are the key properties of (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?
(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol has a molecular weight of 526.68 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 140929756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).