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Sapintoxin D

CAT: 0926-FDA99807-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FDA99807-03Size:25 mg
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CAS Number
80998-07-8
MDL Number
MFCD00083493
Smiles
CC1C (C2 (C (C2 (C) C) C3C1 (C4C=C (C (=O) C4 (CC (=C3) CO) O) C) O) OC (=O) C) OC (=O) C5=CC=CC=C5NC
Molecular Formula
C30H37NO8
Molecular Weight
539.6 g/mol
Controlled
No

Chemical Information

Benzoic acid, 2-(methylamino)-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester

Sapintoxin D is a phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has a role as a metabolite and a fluorescent probe. It is a tertiary alpha-hydroxy ketone and a phorbol ester.

CAS Number80998-07-8
PubChem CID114977
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
Molecular FormulaC30H37NO8
Molecular Weight539.6
XLogP2.5
Topological Polar Surface Area142
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity1140
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1
InChIKey
UPAIGGMQTARRMN-CSSCWBSHSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 2-(methylamino)-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
CAS: 80998-07-8
CID: 114977
Formula: C30H37NO8
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass539.25191714
Monoisotopic Mass539.25191714
Topological Polar Surface Area142 Ų
Heavy Atom Count39
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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