NSC 226895

CAT: 0572-TRC-N712213-50MGSize: 50 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-N712213-50MGSize:50 mg

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CAS Number

1693-63-6

Synonyms

3β,21-Diacetoxypregn-5-en-20-one; 3β,21-dihydroxy-diacetate Pregn-5-en-20-one; (3β)-3,21-Bis(acetyloxy)pregn-5-en-20-one;

Hazard Statement

No Data Available

Smiles

C[C@@]12[C@](CC[C@@H]2C(COC(C)=O)=O)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4(C(C[C@H](CC4)OC(C)=O)=CC3)C

Molecular Formula

C25H36O5

Molecular Weight

416.56

InChI

InChI=1S/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3/t18-,19-,20-,21-,22+,24-,25-/m0/s1

Additionnal Information

IUPAC name: 2-((3S,8S,9S,10R,13S,14S,17S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

Shipping Conditions

Room Temperature

Chemical Information

3-beta,21-Dihydroxypregn-5-en-20-one di(acetate)

CAS Number	1693-63-6
PubChem CID	99488
IUPAC Name	[2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular Formula	C25H36O5
Molecular Weight	416.5
XLogP	4.7
Topological Polar Surface Area	69.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	770

SMILES

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChI

InChI=1S/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3/t18-,19-,20-,21-,22+,24-,25-/m0/s1

InChIKey

UVOTXHBDYFWIBF-YLCICSEWSA-N

Chemical Structure

2D Structure

CAS: 1693-63-6

CID: 99488

Formula: C25H36O5

MW: 416.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	416.5
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	416.25627424
Monoisotopic Mass	416.25627424
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	770
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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