[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl] benzoate

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

	Common Name	[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl] benzoate	English Name	[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl] benzoate
	CAS NO.	N/A	Molecular Weight	509.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₃₁H₂₇NO₆	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl] benzoate

Molecular Formula	C31H27NO6
Molecular Weight	509.5
Exact Mass	509.18383758
LogP	5.50
Standard SMILES	COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)C(O)C(OC(=O)c1ccccc1)C(C)(C)O2
Canonical SMILES	CC1(C(C(C2=C3C(=C(C=C2O1)OC)C(=O)C4=C(N3C)C=CC5=CC=CC=C54)O)OC(=O)C6=CC=CC=C6)C
Isomeric SMILES	CC1([C@@H]([C@@H](C2=C3C(=C(C=C2O1)OC)C(=O)C4=C(N3C)C=CC5=CC=CC=C54)O)OC(=O)C6=CC=CC=C6)C
Standard InChI Identifier	InChI=1S/C31H27NO6/c1-31(2)29(37-30(35)18-11-6-5-7-12-18)28(34)25-22(38-31)16-21(36-4)24-26(25)32(3)20-15-14-17-10-8-9-13-19(17)23(20)27(24)33/h5-16,28-29,34H,1-4H3/t28-,29-/m1/s1
Standard InChI Key	AQDIMYDOCNUYGY-FQLXRVMXSA-N
Compound Complexity	901.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：1 Rotatable Bond Count：4 Heavy Atom Count：38 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：509.18383758