[4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate

C37H45NO8S — CID 74944933

IUPAC[4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate
SMILESCC(=Cc1csc(COC(=O)c2cccc3ccccc23)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C37H45NO8S/c1-21-10-8-15-28-30(45-28)17-29(46-33(40)18-31(39)37(4,5)35(42)23(3)34(21)41)22(2)16-25-20-47-32(38-25)19-44-36(43)27-14-9-12-24-11-6-7-13-26(24)27/h6-7,9,11-14,16,20-21,23,28-31,34,39,41H,8,10,15,17-19H2,1-5H3
InChIKeyKVXCDPNIOZXHSK-UHFFFAOYSA-N
MW663.83 g/mol
LogP6.29
Rot. Bonds5

About [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate

[4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate (PubChem CID 74944933) has the molecular formula C37H45NO8S and a molecular weight of 663.83 g/mol. Its IUPAC name is [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate
PubChem CID74944933
Molecular FormulaC37H45NO8S
Molecular Weight663.83 g/mol
Exact Mass663.29
IUPAC Name[4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate
SMILESCC(=Cc1csc(COC(=O)c2cccc3ccccc23)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C37H45NO8S/c1-21-10-8-15-28-30(45-28)17-29(46-33(40)18-31(39)37(4,5)35(42)23(3)34(21)41)22(2)16-25-20-47-32(38-25)19-44-36(43)27-14-9-12-24-11-6-7-13-26(24)27/h6-7,9,11-14,16,20-21,23,28-31,34,39,41H,8,10,15,17-19H2,1-5H3
InChIKeyKVXCDPNIOZXHSK-UHFFFAOYSA-N
XLogP6.29
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate 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 [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate (CID 74944933) is [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate is CC(=Cc1csc(COC(=O)c2cccc3ccccc23)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
The InChIKey is KVXCDPNIOZXHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO8S/c1-21-10-8-15-28-30(45-28)17-29(46-33(40)18-31(39)37(4,5)35(42)23(3)34(21)41)22(2)16-25-20-47-32(38-25)19-44-36(43)27-14-9-12-24-11-6-7-13-26(24)27/h6-7,9,11-14,16,20-21,23,28-31,34,39,41H,8,10,15,17-19H2,1-5H3.
What are the key properties of [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
[4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate has a molecular weight of 663.83 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(7,11-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 74944933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).