(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione

C26H44N2O6S — CID 90845474

IUPAC(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione
SMILESCC1=NC(C=C[C@@H]2C[C@@H](O)[C@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)CS1
InChIInChI=1S/C26H44N2O6S/c1-15-8-7-11-26(6,34)21(30)12-18(9-10-19-14-35-17(3)27-19)28-22(31)13-20(29)25(4,5)24(33)16(2)23(15)32/h9-10,15-16,18-21,23,29-30,32,34H,7-8,11-14H2,1-6H3,(H,28,31)/t15-,16+,18+,19?,20-,21+,23-,26+/m0/s1
InChIKeySZVXAIGQCXSYET-AKOWQPGNSA-N
MW512.71 g/mol
LogP2.23
Rot. Bonds2

About (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione

(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione (PubChem CID 90845474) has the molecular formula C26H44N2O6S and a molecular weight of 512.71 g/mol. Its IUPAC name is (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione
PubChem CID90845474
Molecular FormulaC26H44N2O6S
Molecular Weight512.71 g/mol
Exact Mass512.29
IUPAC Name(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione
SMILESCC1=NC(C=C[C@@H]2C[C@@H](O)[C@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)CS1
InChIInChI=1S/C26H44N2O6S/c1-15-8-7-11-26(6,34)21(30)12-18(9-10-19-14-35-17(3)27-19)28-22(31)13-20(29)25(4,5)24(33)16(2)23(15)32/h9-10,15-16,18-21,23,29-30,32,34H,7-8,11-14H2,1-6H3,(H,28,31)/t15-,16+,18+,19?,20-,21+,23-,26+/m0/s1
InChIKeySZVXAIGQCXSYET-AKOWQPGNSA-N
XLogP2.23
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione (CID 90845474) is (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione is CC1=NC(C=C[C@@H]2C[C@@H](O)[C@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)CS1.
What is the InChIKey of (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione?
The InChIKey is SZVXAIGQCXSYET-AKOWQPGNSA-N. The full InChI is InChI=1S/C26H44N2O6S/c1-15-8-7-11-26(6,34)21(30)12-18(9-10-19-14-35-17(3)27-19)28-22(31)13-20(29)25(4,5)24(33)16(2)23(15)32/h9-10,15-16,18-21,23,29-30,32,34H,7-8,11-14H2,1-6H3,(H,28,31)/t15-,16+,18+,19?,20-,21+,23-,26+/m0/s1.
What are the key properties of (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione?
(4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione has a molecular weight of 512.71 g/mol, XLogP of 2.23, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13R,14R,16S)-4,8,13,14-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[2-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethenyl]-azacyclohexadecane-2,6-dione is sourced from PubChem (CID 90845474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).