(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide

C28H48N2O5S — CID 90397137

IUPAC(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide
SMILESCC[C@H](NC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCCC(C)(C)O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C28H48N2O5S/c1-10-22(18(3)14-21-16-36-20(5)29-21)30-24(32)15-23(31)28(8,9)26(34)19(4)25(33)17(2)12-11-13-27(6,7)35/h14,16-17,19,22-23,25,31,33,35H,10-13,15H2,1-9H3,(H,30,32)/b18-14+/t17?,19?,22-,23?,25-/m0/s1
InChIKeyXQVPJVHRAAHPQM-OFFODVJJSA-N
MW524.77 g/mol
LogP4.67
Rot. Bonds15

About (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide

(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide (PubChem CID 90397137) has the molecular formula C28H48N2O5S and a molecular weight of 524.77 g/mol. Its IUPAC name is (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide.

Molecular Properties

Compound Name(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide
PubChem CID90397137
Molecular FormulaC28H48N2O5S
Molecular Weight524.77 g/mol
Exact Mass524.33
IUPAC Name(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide
SMILESCC[C@H](NC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCCC(C)(C)O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C28H48N2O5S/c1-10-22(18(3)14-21-16-36-20(5)29-21)30-24(32)15-23(31)28(8,9)26(34)19(4)25(33)17(2)12-11-13-27(6,7)35/h14,16-17,19,22-23,25,31,33,35H,10-13,15H2,1-9H3,(H,30,32)/b18-14+/t17?,19?,22-,23?,25-/m0/s1
InChIKeyXQVPJVHRAAHPQM-OFFODVJJSA-N
XLogP4.67
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.77
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide?
The IUPAC name of (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide (CID 90397137) is (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide.
What is the SMILES notation for (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide?
The canonical SMILES for (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide is CC[C@H](NC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCCC(C)(C)O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide?
The InChIKey is XQVPJVHRAAHPQM-OFFODVJJSA-N. The full InChI is InChI=1S/C28H48N2O5S/c1-10-22(18(3)14-21-16-36-20(5)29-21)30-24(32)15-23(31)28(8,9)26(34)19(4)25(33)17(2)12-11-13-27(6,7)35/h14,16-17,19,22-23,25,31,33,35H,10-13,15H2,1-9H3,(H,30,32)/b18-14+/t17?,19?,22-,23?,25-/m0/s1.
What are the key properties of (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide?
(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide has a molecular weight of 524.77 g/mol, XLogP of 4.67, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide is sourced from PubChem (CID 90397137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).