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Roridin A

CAT: 1596-AR-R01982-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01982-02Size:25 Units
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CAS Number
14729-29-4
Synonyms
(2'S,4Z,6E,8R,12R,13S,16aR,20aR,22R,23aR) -13-hydroxy-8- ((R) -1-hydroxyethyl) -12,19,23a-trimethyl-1,10,11,12,13,17,18,20a,22,23a-decahydrospiro[1,22-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-23,2'-oxirane]-3,14 (8H,16H) -dione
Molecular Formula
C29H40O9
Molecular Weight
532.63
API Name
Roridin

Chemical Information

Roridin A

roridin A has been reported in Paramyrothecium roridum, Albifimbria verrucaria, and other organisms with data available.

CAS Number14729-29-4
PubChem CID9915017
IUPAC Name(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
Molecular FormulaC29H40O9
Molecular Weight532.6
XLogP2.2
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count38
Formal Charge0
Complexity1040
SMILES
C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O
InChI
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1
InChIKey
NSFWWJIQIKBZMJ-PAGWOCKZSA-N
Chemical Structure
2D Structure
2D structure of Roridin A
CAS: 14729-29-4
CID: 9915017
Formula: C29H40O9
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass532.26723285
Monoisotopic Mass532.26723285
Topological Polar Surface Area124 Ų
Heavy Atom Count38
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FR171536-01Roridin A
HY-N14586Roridin J
T41264-01Roridin L2
T70276-01Roridin E
GTR19234113-01Roridin H
GTR19255873-01Roridin D

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