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Sculponeatic acid

CAT: 0926-UWB80602-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-UWB80602-04Size:25 mg
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CAS Number
1169806-02-3
MDL Number
MFCD20260406
Smiles
CC1 (CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (C (=CC5 (C) C) CO) C) C) C2C1O) C) C (=O) O) C
Molecular Formula
C30H46O4
Molecular Weight
470.7 g/mol
Controlled
No

Chemical Information

Sculponeatic acid

sculponeatic acid has been reported in Isodon sculponeatus with data available.

CAS Number1169806-02-3
PubChem CID42643118
IUPAC Name(3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP5.5
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity974
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C(=CC3(C)C)CO)C
InChI
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1
InChIKey
ABBHOGULYDHHCV-XENLZXDWSA-N
Chemical Structure
2D Structure
2D structure of Sculponeatic acid
CAS: 1169806-02-3
CID: 42643118
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area77.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity974
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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