4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (Q27166907)

Spectrum_001172 (English)

10 October 2016

chemical formula

C₂₄H₃₄O₅

1 reference

Spectrum_001172 (English)

10 October 2016

canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C

1 reference

Spectrum_001172 (English)

10 October 2016

isomeric SMILES

CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C

1 reference

Spectrum_001172 (English)

InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13?,14-,16+,17?,18?,22?,23-,24+/m0/s1

10 October 2016

Identifiers

InChI

1 reference

Spectrum_001172 (English)

OHXPGWPVLFPUSM-IWYXHJQRSA-N

10 October 2016

InChIKey

2 references

Spectrum_001172 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(5beta,8xi,9xi,14xi)-3,7,12-Trioxocholan-24-oic acid (English)

10 October 2016

2 references

Spectrum_001172 (English)

matched by identifier from

10 October 2016

InChIKey

OHXPGWPVLFPUSM-IWYXHJQRSA-N

ChEBI ID

95125

mapping relation type

2 references

4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (English)