(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol

C32H38N2O3 — CID 140929679

IUPAC(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
SMILESC[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H38N2O3/c1-30-10-8-24-15-23-4-5-25(34-18-27(35)28(36)19-34)16-31(23)11-12-32(24,37-31)29(30)7-6-26(30)21-3-2-20-9-13-33-17-22(20)14-21/h2-3,8-9,13-15,17,25-29,35-36H,4-7,10-12,16,18-19H2,1H3/t25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKeyVLIGNVRNWBPUND-LYKROKSUSA-N
MW498.67 g/mol
LogP4.88
Rot. Bonds2

About (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol (PubChem CID 140929679) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
PubChem CID140929679
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
SMILESC[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H38N2O3/c1-30-10-8-24-15-23-4-5-25(34-18-27(35)28(36)19-34)16-31(23)11-12-32(24,37-31)29(30)7-6-26(30)21-3-2-20-9-13-33-17-22(20)14-21/h2-3,8-9,13-15,17,25-29,35-36H,4-7,10-12,16,18-19H2,1H3/t25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKeyVLIGNVRNWBPUND-LYKROKSUSA-N
XLogP4.88
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol with MolForge

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CID 44437240
CID 44437240

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol (CID 140929679) is (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol is C[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol?
The InChIKey is VLIGNVRNWBPUND-LYKROKSUSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-30-10-8-24-15-23-4-5-25(34-18-27(35)28(36)19-34)16-31(23)11-12-32(24,37-31)29(30)7-6-26(30)21-3-2-20-9-13-33-17-22(20)14-21/h2-3,8-9,13-15,17,25-29,35-36H,4-7,10-12,16,18-19H2,1H3/t25-,26-,27+,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol?
(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol has a molecular weight of 498.67 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 140929679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).