2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid

C22H26O4 — CID 178182892

IUPAC2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid
SMILESC#Cc1c(CC(=O)O)c(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C22H26O4/c1-3-13-16(11-20(25)26)18(23)10-12-4-5-14-15(21(12)13)8-9-22(2)17(14)6-7-19(22)24/h1,10,14-15,17,19,23-24H,4-9,11H2,2H3,(H,25,26)/t14-,15+,17+,19+,22+/m1/s1
InChIKeyOVSOTEXZEGTVOG-BRKOAEBASA-N
MW354.45 g/mol
LogP3.22
Rot. Bonds2

About 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid

2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid (PubChem CID 178182892) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid
PubChem CID178182892
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid
SMILESC#Cc1c(CC(=O)O)c(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C22H26O4/c1-3-13-16(11-20(25)26)18(23)10-12-4-5-14-15(21(12)13)8-9-22(2)17(14)6-7-19(22)24/h1,10,14-15,17,19,23-24H,4-9,11H2,2H3,(H,25,26)/t14-,15+,17+,19+,22+/m1/s1
InChIKeyOVSOTEXZEGTVOG-BRKOAEBASA-N
XLogP3.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid?
The IUPAC name of 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid (CID 178182892) is 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid?
The canonical SMILES for 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid is C#Cc1c(CC(=O)O)c(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid?
The InChIKey is OVSOTEXZEGTVOG-BRKOAEBASA-N. The full InChI is InChI=1S/C22H26O4/c1-3-13-16(11-20(25)26)18(23)10-12-4-5-14-15(21(12)13)8-9-22(2)17(14)6-7-19(22)24/h1,10,14-15,17,19,23-24H,4-9,11H2,2H3,(H,25,26)/t14-,15+,17+,19+,22+/m1/s1.
What are the key properties of 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid?
2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid is sourced from PubChem (CID 178182892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).