CAS 1097-51-4|(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one|16α-17α-Epoxy-Δ<sup>4</sup>-pregnen-3,20-dione|16...

General Information

Structure

Molecular Formula

C₂₁H₂₈O₃

Molecular Mass

328.44522

Exact Mass

328.20384476

Charge

InChI

InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

InChIKey

LHNVKVKZPHUYQO-SRWWVFQWSA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C

Isomeric Smiles

O=C(C)[C@@]12O[C@@H]1C[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C(=CC(=O)CC1)CC3)C

Calculated Properties

JChem

Acid pKa

17.594995

H Acceptors

H Donor

LogD (pH = 5.5)

3.4879792

LogD (pH = 7.4)

3.4879792

Log P

3.4879792

Molar Refractivity

91.9567

Polarizability

36.35888

Polar Surface Area

46.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

16α-17α-Epoxy-Δ⁴-pregnen-3,20-dione16α,17α-EPOXYPROGESTERONE(6aR,6bS,8aS,8bS,9aR,10aS,10bR)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2H)-one16α,17α-Epoxy-4-pregnen-3,20-dione16α,17α-Epoxyprogesterone

IUPAC name

(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-15-en-14-one

IUPAC Traditional name

16α,17α-epoxyprogesterone

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID