1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

2.1.2 InChI

InChI=1S/C23H30O4/c1-3-7-20(24)9-6-17-16-4-10-21-15-22(25-13-14-26-22)11-12-23(21,27-21)18(16)5-8-19(17,20)2/h5,16-17,24H,4,6,8-15H2,1-2H3/t16-,17-,19-,20-,21+,23+/m0/s1

2.1.3 InChI Key

NRUIWWWJNIPUBD-XZJZWBLTSA-N

2.1.4 Canonical SMILES

CC#CC1(CCC2C1(CC=C3C2CCC45C3(O4)CCC6(C5)OCCO6)C)O

2.1.5 Isomeric SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CC[C@@]45[C@@]3(O4)CCC6(C5)OCCO6)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84371-57-3

2. Zinc04073589

3. Schembl10877775

4. Dtxsid30441604

5. Zinc4073589

6. (5

7. A,10

8. A,17

9. A)-5,10-epoxy-17-hydroxy-17-(1-propyn-1-yl)-estr-9(11)-en-3-one Cyclic 1,2-ethanediyl Acetal

10. 5,10alpha-epoxy-3,3-(ethylenebisoxy)-17-(1-propynyl)-5alpha-estr-9(11)-en-17beta-ol

11. (5?,10?,17?)-5,10-epoxy-17-hydroxy-17-(1-propyn-1-yl)-estr-9(11)-en-3-one Cyclic 1,2-ethanediyl Acetal

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₀O₄
Molecular Weight	370.5 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	370.21440943 g/mol
Monoisotopic Mass	370.21440943 g/mol
Topological Polar Surface Area	51.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	798
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 84371-57-3

CAS 84371-57-3

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