Itrocinonide

CAT: 1596-AR-I02014-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I02014-01Size:10 Units

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CAS Number

106033-96-9

Synonyms

(2S,6aS,6bR,7S,8aS,8bS,10R,11aR,12aS,12bS) - (S) -1- ((ethoxycarbonyl) oxy) ethyl2,6b-difluoro-7-hydroxy-6a,8a-dimethyl-4-oxo-10-propyl-2,4,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxole-8b-carboxylate; Itrocinonide

Molecular Formula

C29H38F2O9

Molecular Weight

568.62

API Name

Itrocinonide

Chemical Information

Itrocinonide

Itrocinonide is a small molecule drug. Itrocinonide has a monoisotopic molecular weight of 568.25 Da.

CAS Number	106033-96-9
PubChem CID	9959691
IUPAC Name	[(1S)-1-ethoxycarbonyloxyethyl] (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
Molecular Formula	C29H38F2O9
Molecular Weight	568.6
XLogP	5.2
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Heavy Atom Count	40
Formal Charge	0
Complexity	1140

SMILES

CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)C=C[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)O[C@H](C)OC(=O)OCC)C)O)F)C)F

InChI

InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28-,29-/m0/s1

InChIKey

GCELVROFGZYBHY-JUVXQCODSA-N

Chemical Structure

2D Structure

CAS: 106033-96-9

CID: 9959691

Formula: C29H38F2O9

MW: 568.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	568.6
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	568.24838911
Monoisotopic Mass	568.24838911
Topological Polar Surface Area	118 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Itrocinonide

Chemical Information

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