(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C23H32O3 — CID 12922974

IUPAC(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C23H32O3/c1-4-22(24)10-8-19-17-6-5-16-15-23(25-13-14-26-23)12-11-20(16,2)18(17)7-9-21(19,22)3/h1,5,17-19,24H,6-15H2,2-3H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyBWEWWHQUVVQNTN-GUCLMQHLSA-N
MW356.51 g/mol
LogP4.06
Rot. Bonds

About (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 12922974) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID12922974
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C23H32O3/c1-4-22(24)10-8-19-17-6-5-16-15-23(25-13-14-26-23)12-11-20(16,2)18(17)7-9-21(19,22)3/h1,5,17-19,24H,6-15H2,2-3H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyBWEWWHQUVVQNTN-GUCLMQHLSA-N
XLogP4.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 12922974) is (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is BWEWWHQUVVQNTN-GUCLMQHLSA-N. The full InChI is InChI=1S/C23H32O3/c1-4-22(24)10-8-19-17-6-5-16-15-23(25-13-14-26-23)12-11-20(16,2)18(17)7-9-21(19,22)3/h1,5,17-19,24H,6-15H2,2-3H3/t17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 356.51 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 12922974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).