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Hypocrellin C

CAT: 0926-FH145242-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FH145242-01Size:1 mg
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CAS Number
149457-83-0
MDL Number
MFCD29904533
Smiles
CC1=C (C2=C3C4=C (C1) C (=C (C5=C4C (=C6C3=C (C (=O) C=C6OC) C (=C2OC) O) C (=CC5=O) OC) O) OC) C (=O) C
Molecular Formula
C30H24O9
Molecular Weight
528.51 g/mol
Controlled
No

Chemical Information

Hypocrellin B

Hypocrellin B is a naphthalenone.

CAS Number149457-83-0
PubChem CID1023768
IUPAC Name12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
Molecular FormulaC30H24O9
Molecular Weight528.5
XLogP4.3
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity1200
SMILES
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
InChI
InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3
InChIKey
SBMXTMAIKRQSQE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hypocrellin B
CAS: 149457-83-0
CID: 1023768
Formula: C30H24O9
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass528.14203234
Monoisotopic Mass528.14203234
Topological Polar Surface Area129 Ų
Heavy Atom Count39
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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