(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

C27H48O5 — CID 163826535

IUPAC(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESCC[C@H](O)CC[C@@]1(C)C[C@@H](CC)C(O)C2C1C(O)C[C@@]1(C)C2CC[C@@H]1[C@H](C)CCC(=O)O
InChIInChI=1S/C27H48O5/c1-6-17-14-26(4,13-12-18(28)7-2)24-21(29)15-27(5)19(16(3)8-11-22(30)31)9-10-20(27)23(24)25(17)32/h16-21,23-25,28-29,32H,6-15H2,1-5H3,(H,30,31)/t16-,17-,18+,19-,20?,21?,23?,24?,25?,26+,27-/m1/s1
InChIKeyNZYLPVSOIKNJEN-YLEJIGDSSA-N
MW452.68 g/mol
LogP4.86
Rot. Bonds9

About (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (PubChem CID 163826535) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
PubChem CID163826535
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESCC[C@H](O)CC[C@@]1(C)C[C@@H](CC)C(O)C2C1C(O)C[C@@]1(C)C2CC[C@@H]1[C@H](C)CCC(=O)O
InChIInChI=1S/C27H48O5/c1-6-17-14-26(4,13-12-18(28)7-2)24-21(29)15-27(5)19(16(3)8-11-22(30)31)9-10-20(27)23(24)25(17)32/h16-21,23-25,28-29,32H,6-15H2,1-5H3,(H,30,31)/t16-,17-,18+,19-,20?,21?,23?,24?,25?,26+,27-/m1/s1
InChIKeyNZYLPVSOIKNJEN-YLEJIGDSSA-N
XLogP4.86
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 152898836
(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol
CID 129126642
(4R)-4-[(2S,3S,5R,7R,8R,9S,10S,13R,14S,17R)-2,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283847
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 162669876
(4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]-17-yl]pentanoic acid
CID 145177998
4-(3,4,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 14506717
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53477700
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 25217836
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 164776649
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121428866
(4R)-4-[(2R,3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 148954067
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129126625

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (CID 163826535) is (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is CC[C@H](O)CC[C@@]1(C)C[C@@H](CC)C(O)C2C1C(O)C[C@@]1(C)C2CC[C@@H]1[C@H](C)CCC(=O)O.
What is the InChIKey of (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The InChIKey is NZYLPVSOIKNJEN-YLEJIGDSSA-N. The full InChI is InChI=1S/C27H48O5/c1-6-17-14-26(4,13-12-18(28)7-2)24-21(29)15-27(5)19(16(3)8-11-22(30)31)9-10-20(27)23(24)25(17)32/h16-21,23-25,28-29,32H,6-15H2,1-5H3,(H,30,31)/t16-,17-,18+,19-,20?,21?,23?,24?,25?,26+,27-/m1/s1.
What are the key properties of (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid has a molecular weight of 452.68 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is sourced from PubChem (CID 163826535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).