1-Dehydroxy-23-deoxojessic acid

CAT: 0926-ZFA25287-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-ZFA25287-01Size:5 mg

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CAS Number

149252-87-9

MDL Number

MFCD20260625

Smiles

CC (C) C (=C) CCC (C) C1CCC2 (C1 (CCC34C2CCC5C3 (C4) CCC (C5 (C) C (=O) O) O) C) C

Molecular Formula

C31H50O3

Molecular Weight

470.7 g/mol

Controlled

Chemical Information

(3beta,5xi,8xi,9xi,10xi,17xi)-3-Hydroxy-24-methylidene-9,19-cyclolanostan-28-oate

CAS Number	149252-87-9
PubChem CID	50986163
IUPAC Name	(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Molecular Formula	C31H49O3-
Molecular Weight	469.7
XLogP	10.2
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	34
Formal Charge	-1
Complexity	872

SMILES

C[C@H](CCC(=C)C(C)C)C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C

InChI

InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1

InChIKey

RLRGKMMFFVWPHT-IJTKOOHQSA-M

Chemical Structure

2D Structure

CAS: 149252-87-9

CID: 50986163

Formula: C31H49O3-

MW: 469.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	469.7
XLogP3	10.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	469.36817042
Monoisotopic Mass	469.36817042
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	34
Formal Charge	-1
Complexity	872
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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1-Dehydroxy-23-deoxojessic acid

Chemical Information

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