2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid

C25H36O4 — CID 70253547

IUPAC2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid
SMILESCC1OCCO[C@@]12CC=C1[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC(CC(=O)O)[C@@]12C
InChIInChI=1S/C25H36O4/c1-16-25(29-13-12-28-16)11-9-20-19-8-7-17-6-4-5-10-23(17,2)21(19)14-18(15-22(26)27)24(20,25)3/h7,9,16,18-19,21H,4-6,8,10-15H2,1-3H3,(H,26,27)/t16?,18?,19-,21-,23-,24-,25-/m0/s1
InChIKeyPQDIKAVPNGPXBM-AGSKOAELSA-N
MW400.56 g/mol
LogP5.13
Rot. Bonds2

About 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid

2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid (PubChem CID 70253547) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid
PubChem CID70253547
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid
SMILESCC1OCCO[C@@]12CC=C1[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC(CC(=O)O)[C@@]12C
InChIInChI=1S/C25H36O4/c1-16-25(29-13-12-28-16)11-9-20-19-8-7-17-6-4-5-10-23(17,2)21(19)14-18(15-22(26)27)24(20,25)3/h7,9,16,18-19,21H,4-6,8,10-15H2,1-3H3,(H,26,27)/t16?,18?,19-,21-,23-,24-,25-/m0/s1
InChIKeyPQDIKAVPNGPXBM-AGSKOAELSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid (CID 70253547) is 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid is CC1OCCO[C@@]12CC=C1[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC(CC(=O)O)[C@@]12C.
What is the InChIKey of 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid?
The InChIKey is PQDIKAVPNGPXBM-AGSKOAELSA-N. The full InChI is InChI=1S/C25H36O4/c1-16-25(29-13-12-28-16)11-9-20-19-8-7-17-6-4-5-10-23(17,2)21(19)14-18(15-22(26)27)24(20,25)3/h7,9,16,18-19,21H,4-6,8,10-15H2,1-3H3,(H,26,27)/t16?,18?,19-,21-,23-,24-,25-/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid?
2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid has a molecular weight of 400.56 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid is sourced from PubChem (CID 70253547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).