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113555-47-8 | Cyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one, 7-ethynyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydro-7-hydroxy-4a,6a-dimethyl-, (4aS,4bS,6aR,7R,9aS,9bS)-
CAS No: 113555-47-8 Catalog No: AG0008ZG MDL No:
Product Description
Catalog Number:
AG0008ZG
Chemical Name:
Cyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one, 7-ethynyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydro-7-hydroxy-4a,6a-dimethyl-, (4aS,4bS,6aR,7R,9aS,9bS)-
CAS Number:
113555-47-8
Molecular Formula:
C20H26O3
Molecular Weight:
314.4186
IUPAC Name:
(1S,2S,10S,11S,15R)-14-ethynyl-14-hydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
InChI:
InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3/t15-,16-,17-,18-,19-,20?/m0/s1
InChI Key:
ZPNQMHXTVUJDII-BIPVHDJMSA-N
SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CO[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Properties
Complexity:
641
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
314.188g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.425g/mol
Monoisotopic Mass:
314.188g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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