(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-phenyl-1,3-thiazol-4-yl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

Update Time: 2025-04-25 16:33:36

	Common Name	(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-phenyl-1,3-thiazol-4-yl)-1-oxacyclohexadeca-10,13-diene-2,6-dione	English Name	(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-phenyl-1,3-thiazol-4-yl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
	CAS NO.	N/A	Molecular Weight	511.7
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₉H₃₇NO₅S	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-phenyl-1,3-thiazol-4-yl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

Molecular Formula	C29H37NO5S
Molecular Weight	511.7
Exact Mass	511.23924445
LogP	4.70
Standard SMILES	CC1=CCC(c2csc(-c3ccccc3)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)C=CC1
Canonical SMILES	CC1C=CCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C2=CSC(=N2)C3=CC=CC=C3)C
Isomeric SMILES	C[C@H]1/C=C\C/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C2=CSC(=N2)C3=CC=CC=C3)/C
Standard InChI Identifier	InChI=1S/C29H37NO5S/c1-18-10-9-11-19(2)26(33)20(3)27(34)29(4,5)24(31)16-25(32)35-23(15-14-18)22-17-36-28(30-22)21-12-7-6-8-13-21/h6-9,11-14,17,19-20,23-24,26,31,33H,10,15-16H2,1-5H3/b11-9-,18-14-/t19-,20+,23-,24-,26-/m0/s1
Standard InChI Key	HLTMUVJMUBPIDG-WTUINOKXSA-N
Compound Complexity	819.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：2 Rotatable Bond Count：2 Heavy Atom Count：36 Total Chiral Atom Count：5 Defined Chiral Atom Count：5 Undefined Chiral Atom Count：0 Total Chiral Bond Count：2 Defined Chiral Bond Count：2 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：511.23924445