(8'R,9'S,13'S,14'S)-4'-hydroxy-13'-methyl-3'-phenylmethoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-6'-one

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

	Common Name	(8'R,9'S,13'S,14'S)-4'-hydroxy-13'-methyl-3'-phenylmethoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-6'-one	English Name	(8'R,9'S,13'S,14'S)-4'-hydroxy-13'-methyl-3'-phenylmethoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-6'-one
	CAS NO.	N/A	Molecular Weight	434.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₃₀O₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(8'R,9'S,13'S,14'S)-4'-hydroxy-13'-methyl-3'-phenylmethoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-6'-one

Molecular Formula	C27H30O5
Molecular Weight	434.5
Exact Mass	434.20932405
LogP	4.90
Standard SMILES	CC12CCC3c4ccc(OCc5ccccc5)c(O)c4C(=O)CC3C1CCC21OCCO1
Canonical SMILES	CC12CCC3C(C1CCC24OCCO4)CC(=O)C5=C3C=CC(=C5O)OCC6=CC=CC=C6
Isomeric SMILES	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC24OCCO4)CC(=O)C5=C3C=CC(=C5O)OCC6=CC=CC=C6
Standard InChI Identifier	InChI=1S/C27H30O5/c1-26-11-9-18-19-7-8-23(30-16-17-5-3-2-4-6-17)25(29)24(19)22(28)15-20(18)21(26)10-12-27(26)31-13-14-32-27/h2-8,18,20-21,29H,9-16H2,1H3/t18-,20-,21+,26+/m1/s1
Standard InChI Key	NMWOMPZZNCLIBW-KKSJDHSTSA-N
Compound Complexity	711.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：1 Rotatable Bond Count：3 Heavy Atom Count：32 Total Chiral Atom Count：4 Defined Chiral Atom Count：4 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：434.20932405