(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid

C25H42O3 — CID 126640962

IUPAC(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CCC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H42O3/c1-16(7-10-23(27)28)20-8-9-21-19-6-4-5-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21?,22?,24+,25-/m1/s1
InChIKeyMYILIGMOHOFAOS-YEPLMJIYSA-N
MW390.61 g/mol
LogP5.90
Rot. Bonds4

About (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid

(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid (PubChem CID 126640962) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid
PubChem CID126640962
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CCC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H42O3/c1-16(7-10-23(27)28)20-8-9-21-19-6-4-5-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21?,22?,24+,25-/m1/s1
InChIKeyMYILIGMOHOFAOS-YEPLMJIYSA-N
XLogP5.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid with MolForge

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Related Compounds

4-[(3R,5R,9S,10S,13R)-3-hydroxy-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 70834894
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-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 53393619
(4R)-4-[(3S,10S,13R)-3-hydroxy-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 155152908
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-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 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-3-hydroxy-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 6604247
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 102254573
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-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;oxolan-2-one
CID 23520754
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-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 94828523
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-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 126672054
(4R)-4-[(3S,10S,13R,14R,17R)-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 173051077
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20849034

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid?
The IUPAC name of (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid (CID 126640962) is (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid?
The canonical SMILES for (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CCC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid?
The InChIKey is MYILIGMOHOFAOS-YEPLMJIYSA-N. The full InChI is InChI=1S/C25H42O3/c1-16(7-10-23(27)28)20-8-9-21-19-6-4-5-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21?,22?,24+,25-/m1/s1.
What are the key properties of (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid?
(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid has a molecular weight of 390.61 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid is sourced from PubChem (CID 126640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).