(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

C23H26O3 — CID 18634994

IUPAC(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESC#C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2[C@@H]3O[C@@H]3C3=CC(=O)CC[C@@H]3[C@H]21
InChIInChI=1S/C23H26O3/c1-4-9-23(25)10-8-17-19-18(13(5-2)12-22(17,23)3)15-7-6-14(24)11-16(15)20-21(19)26-20/h2,11,13,15,17-21,25H,6-8,10,12H2,1,3H3/t13-,15-,17-,18+,19-,20+,21-,22-,23-/m0/s1
InChIKeyBHICMPJFYBQWRW-DZASTKPRSA-N
MW350.46 g/mol
LogP2.73
Rot. Bonds

About (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (PubChem CID 18634994) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

Molecular Properties

Compound Name(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
PubChem CID18634994
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESC#C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2[C@@H]3O[C@@H]3C3=CC(=O)CC[C@@H]3[C@H]21
InChIInChI=1S/C23H26O3/c1-4-9-23(25)10-8-17-19-18(13(5-2)12-22(17,23)3)15-7-6-14(24)11-16(15)20-21(19)26-20/h2,11,13,15,17-21,25H,6-8,10,12H2,1,3H3/t13-,15-,17-,18+,19-,20+,21-,22-,23-/m0/s1
InChIKeyBHICMPJFYBQWRW-DZASTKPRSA-N
XLogP2.73
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one with MolForge

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Related Compounds

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(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The IUPAC name of (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (CID 18634994) is (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.
What is the SMILES notation for (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The canonical SMILES for (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is C#C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2[C@@H]3O[C@@H]3C3=CC(=O)CC[C@@H]3[C@H]21.
What is the InChIKey of (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The InChIKey is BHICMPJFYBQWRW-DZASTKPRSA-N. The full InChI is InChI=1S/C23H26O3/c1-4-9-23(25)10-8-17-19-18(13(5-2)12-22(17,23)3)15-7-6-14(24)11-16(15)20-21(19)26-20/h2,11,13,15,17-21,25H,6-8,10,12H2,1,3H3/t13-,15-,17-,18+,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one has a molecular weight of 350.46 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is sourced from PubChem (CID 18634994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).