[(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate

C36H50N2O6S — CID 91525879

IUPAC[(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
SMILESCC(C=C[C@H]1CC=CC(=O)O1)=C[C@H](C)CC=CC(C)C=C(C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CCOC(=O)NCc1nccs1
InChIInChI=1S/C36H50N2O6S/c1-24(20-26(3)14-15-31-12-9-13-33(39)44-31)10-8-11-25(2)21-28(5)34(40)30(7)35(41)29(6)22-27(4)16-18-43-36(42)38-23-32-37-17-19-45-32/h8-9,11,13-17,19-21,24-25,29-31,35,41H,10,12,18,22-23H2,1-7H3,(H,38,42)/t24-,25?,29+,30-,31-,35-/m1/s1
InChIKeyCCZNASLXFDGWMY-VFPWTTCTSA-N
MW638.87 g/mol
LogP7.45
Rot. Bonds17

About [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate

[(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate (PubChem CID 91525879) has the molecular formula C36H50N2O6S and a molecular weight of 638.87 g/mol. Its IUPAC name is [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
PubChem CID91525879
Molecular FormulaC36H50N2O6S
Molecular Weight638.87 g/mol
Exact Mass638.34
IUPAC Name[(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
SMILESCC(C=C[C@H]1CC=CC(=O)O1)=C[C@H](C)CC=CC(C)C=C(C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CCOC(=O)NCc1nccs1
InChIInChI=1S/C36H50N2O6S/c1-24(20-26(3)14-15-31-12-9-13-33(39)44-31)10-8-11-25(2)21-28(5)34(40)30(7)35(41)29(6)22-27(4)16-18-43-36(42)38-23-32-37-17-19-45-32/h8-9,11,13-17,19-21,24-25,29-31,35,41H,10,12,18,22-23H2,1-7H3,(H,38,42)/t24-,25?,29+,30-,31-,35-/m1/s1
InChIKeyCCZNASLXFDGWMY-VFPWTTCTSA-N
XLogP7.45
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
The IUPAC name of [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate (CID 91525879) is [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate.
What is the SMILES notation for [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
The canonical SMILES for [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate is CC(C=C[C@H]1CC=CC(=O)O1)=C[C@H](C)CC=CC(C)C=C(C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CCOC(=O)NCc1nccs1.
What is the InChIKey of [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
The InChIKey is CCZNASLXFDGWMY-VFPWTTCTSA-N. The full InChI is InChI=1S/C36H50N2O6S/c1-24(20-26(3)14-15-31-12-9-13-33(39)44-31)10-8-11-25(2)21-28(5)34(40)30(7)35(41)29(6)22-27(4)16-18-43-36(42)38-23-32-37-17-19-45-32/h8-9,11,13-17,19-21,24-25,29-31,35,41H,10,12,18,22-23H2,1-7H3,(H,38,42)/t24-,25?,29+,30-,31-,35-/m1/s1.
What are the key properties of [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
[(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate has a molecular weight of 638.87 g/mol, XLogP of 7.45, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7S,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,9,12,16,18-pentaenyl] N-(1,3-thiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 91525879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).