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9R-10Alpha-Hydroxyepigambogic acid

CAT: 0926-XTB88233-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XTB88233-01Size:10 mg
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CAS Number
1097882-33-1
MDL Number
MFCD21363948
Smiles
CC (C) N (C) CCC1=CC=CO1
Molecular Formula
C38H46O9
Molecular Weight
646.80 g/mol
Controlled
No

Chemical Information

9R-10alpha-Hydroxyepigambogic acid
CAS Number1097882-33-1
PubChem CID74429469
IUPAC Name4-[12,16-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
Molecular FormulaC38H46O9
Molecular Weight646.8
XLogP6.4
Topological Polar Surface Area140
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity1460
SMILES
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C(C4C3=O)O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
InChI
InChI=1S/C38H46O9/c1-19(2)10-9-15-36(8)16-14-22-28(39)26-30(41)27-29(40)24-18-25-35(6,7)47-37(33(24)42,17-13-21(5)34(43)44)38(25,27)46-32(26)23(31(22)45-36)12-11-20(3)4/h10-11,13-14,16,24-25,27,29,39-40H,9,12,15,17-18H2,1-8H3,(H,43,44)
InChIKey
LJUARHDVFLLQMF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9R-10alpha-Hydroxyepigambogic acid
CAS: 1097882-33-1
CID: 74429469
Formula: C38H46O9
MW: 646.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.8
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass646.31418304
Monoisotopic Mass646.31418304
Topological Polar Surface Area140 Ų
Heavy Atom Count47
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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