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Scutebata E

CAT: 0926-HYB18161-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HYB18161-01Size:5 mg
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CAS Number
1207181-61-0
MDL Number
MFCD20260658
Smiles
CC1=CCC (C2C1 (C (C (C3 (C2 (CCC4 (O3) CC (=O) OC4) C) C) OC (=O) C) OC (=O) C) C) OC (=O) C (C) C
Molecular Formula
C28H40O9
Molecular Weight
520.6 g/mol
Controlled
No

Chemical Information

Scutebata E
CAS Number1207181-61-0
PubChem CID46183618
IUPAC Name[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] 2-methylpropanoate
Molecular FormulaC28H40O9
Molecular Weight520.6
XLogP3.3
Topological Polar Surface Area114
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity1030
SMILES
CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C(C)C
InChI
InChI=1S/C28H40O9/c1-15(2)24(32)36-19-10-9-16(3)26(7)21(19)25(6)11-12-28(13-20(31)33-14-28)37-27(25,8)23(35-18(5)30)22(26)34-17(4)29/h9,15,19,21-23H,10-14H2,1-8H3/t19-,21-,22+,23+,25-,26+,27+,28+/m1/s1
InChIKey
HGPSPRNFABBWFI-URBRYQCVSA-N
Chemical Structure
2D Structure
2D structure of Scutebata E
CAS: 1207181-61-0
CID: 46183618
Formula: C28H40O9
MW: 520.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.6
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass520.26723285
Monoisotopic Mass520.26723285
Topological Polar Surface Area114 Ų
Heavy Atom Count37
Formal Charge0
Complexity1030
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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