Vaticanol A

CAT: 0013-GTR19279835-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19279835-02Size:10 mg

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Description

Vaticanol A is a natural phenolic compound.

CAS Number

287101-82-0

Smiles

OC=1C2=C3[C@@] ([C@@H] ([C@H]2C4=CC (O) =CC (O) =C4) C5=CC=C (O) C=C5) ([C@@H] (C=6C ([C@@]7 (C3=C (O[C@H]7C8=CC=C (O) C=C8) C1) [H]) =CC (O) =CC6O) C9=CC=C (O) C=C9) [H]

Molecular Formula

C42H32O9

Molecular Weight

680.71

Notes

For research use only.

Chemical Information

Vaticanol A

vaticanol A has been reported in Vatica pauciflora, Hopea exalata, and other organisms with data available.

CAS Number	287101-82-0
PubChem CID	44566412
IUPAC Name	(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
Molecular Formula	C42H32O9
Molecular Weight	680.7
XLogP	6.8
Topological Polar Surface Area	171
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	51
Formal Charge	0
Complexity	1180

SMILES

C1=CC(=CC=C1[C@H]2[C@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C([C@@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O

InChI

InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1

InChIKey

MBGBQHRAJPLAPN-WTEBWGKASA-N

Chemical Structure

2D Structure

CAS: 287101-82-0

CID: 44566412

Formula: C42H32O9

MW: 680.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	680.7
XLogP3	6.8
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	680.20463259
Monoisotopic Mass	680.20463259
Topological Polar Surface Area	171 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1180
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Vaticanol A

Chemical Information

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