(1S,9E,11S,14R,15R,16S)-4,6-dihydroxy-5-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione

Update Time: 2025-04-25 16:31:57

	Common Name	(1S,9E,11S,14R,15R,16S)-4,6-dihydroxy-5-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione	English Name	(1S,9E,11S,14R,15R,16S)-4,6-dihydroxy-5-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
	CAS NO.	N/A	Molecular Weight	433.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₅H₃₉NO₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(1S,9E,11S,14R,15R,16S)-4,6-dihydroxy-5-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione

Molecular Formula	C25H39NO5
Molecular Weight	433.6
Exact Mass	433.28282334
LogP	2.10
Standard SMILES	COC1C(O)CCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC1O
Canonical SMILES	CC1C2C(NC(=O)C23C(C=C(CCC(C(C(CC3=O)O)OC)O)C)C=C1C)CC(C)C
Isomeric SMILES	C[C@@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCC(C(C(CC3=O)O)OC)O)\C)C=C1C)CC(C)C
Standard InChI Identifier	InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17-,18-,19?,20?,22-,23?,25+/m0/s1
Standard InChI Key	VDFBOYQHOXIVOC-BQQYHBEISA-N
Compound Complexity	772.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：3 Rotatable Bond Count：3 Heavy Atom Count：31 Total Chiral Atom Count：8 Defined Chiral Atom Count：5 Undefined Chiral Atom Count：3 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：433.28282334