(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid

C26H46O4 — CID 130380273

IUPAC(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCCC([C@H](C)CCC(=O)O)CC[C@H](C)[C@@H]2[C@@H]1O
InChIInChI=1S/C26H46O4/c1-5-20-22-15-19(27)13-14-26(22,4)21-8-6-7-18(16(2)10-12-23(28)29)11-9-17(3)24(21)25(20)30/h16-22,24-25,27,30H,5-15H2,1-4H3,(H,28,29)/t16-,17+,18?,19-,20-,21+,22?,24+,25-,26?/m1/s1
InChIKeyHEWPQVPNVBJWCC-KYPZVAOHSA-N
MW422.65 g/mol
LogP5.50
Rot. Bonds5

About (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid

(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid (PubChem CID 130380273) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid
PubChem CID130380273
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCCC([C@H](C)CCC(=O)O)CC[C@H](C)[C@@H]2[C@@H]1O
InChIInChI=1S/C26H46O4/c1-5-20-22-15-19(27)13-14-26(22,4)21-8-6-7-18(16(2)10-12-23(28)29)11-9-17(3)24(21)25(20)30/h16-22,24-25,27,30H,5-15H2,1-4H3,(H,28,29)/t16-,17+,18?,19-,20-,21+,22?,24+,25-,26?/m1/s1
InChIKeyHEWPQVPNVBJWCC-KYPZVAOHSA-N
XLogP5.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(1S,5R,8R,9R,10S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-N-propan-2-ylsulfonylpentanamide
CID 145092533
(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-[(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
(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,6R,7R,9S,10S,13R,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 155982224
(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,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 130449914
(6R)-6-[(3R,5S,6R,7R,10S,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]heptanoic acid
CID 118549200
4-(6-ethyl-3,7,12,16-tetrahydroxy-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 76800178
(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
(5R)-5-[(3R,5S,6R,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]hexan-2-one
CID 160977220
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,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]hexan-2-one
CID 134214576

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid?
The IUPAC name of (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid (CID 130380273) is (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid?
The canonical SMILES for (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid is CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCCC([C@H](C)CCC(=O)O)CC[C@H](C)[C@@H]2[C@@H]1O.
What is the InChIKey of (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid?
The InChIKey is HEWPQVPNVBJWCC-KYPZVAOHSA-N. The full InChI is InChI=1S/C26H46O4/c1-5-20-22-15-19(27)13-14-26(22,4)21-8-6-7-18(16(2)10-12-23(28)29)11-9-17(3)24(21)25(20)30/h16-22,24-25,27,30H,5-15H2,1-4H3,(H,28,29)/t16-,17+,18?,19-,20-,21+,22?,24+,25-,26?/m1/s1.
What are the key properties of (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid?
(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid has a molecular weight of 422.65 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid is sourced from PubChem (CID 130380273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).