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Datumetelin

CAT: 0013-GTR19277928-03Size: 3 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277928-03Size:3 mg
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Description
Datumetelin is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
117259-11-7
Smiles
[H][C@@]12C[C@@] (C) (OC[C@H]1C1CCC3C4CC=C5CC=CC (=O) [C@]5 (C) C4CC[C@]13C) C (COC) C (=O) O2
Molecular Formula
C29H40O5
Molecular Weight
468.63
Notes
For research use only.

Chemical Information

(1R,5R,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CAS Number117259-11-7
PubChem CID172883504
IUPAC Name(1R,5R,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Molecular FormulaC29H40O5
Molecular Weight468.6
XLogP4.7
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity952
SMILES
C[C@]12CCC3C(C1CCC2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5COC)C)CC=C6[C@@]3(C(=O)C=CC6)C
InChI
InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18?,19-,20?,21?,22?,23?,24+,27-,28+,29-/m0/s1
InChIKey
QSAFWOIVMCIKKR-FWVVPPHJSA-N
Chemical Structure
2D Structure
2D structure of (1R,5R,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CAS: 117259-11-7
CID: 172883504
Formula: C29H40O5
MW: 468.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass468.28757437
Monoisotopic Mass468.28757437
Topological Polar Surface Area61.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity952
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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