4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid

C24H34O5 — CID 123643406

IUPAC4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC45CC35CC(=O)C12C
InChIInChI=1S/C24H34O5/c1-13(3-6-20(28)29)16-4-5-17-21-18(26)10-14-9-15(25)7-8-23(14)12-24(21,23)11-19(27)22(16,17)2/h13-17,21,25H,3-12H2,1-2H3,(H,28,29)
InChIKeyYPOHQIOOMLNWSE-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.62
Rot. Bonds4

About 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid

4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid (PubChem CID 123643406) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid.

Molecular Properties

Compound Name4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid
PubChem CID123643406
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC45CC35CC(=O)C12C
InChIInChI=1S/C24H34O5/c1-13(3-6-20(28)29)16-4-5-17-21-18(26)10-14-9-15(25)7-8-23(14)12-24(21,23)11-19(27)22(16,17)2/h13-17,21,25H,3-12H2,1-2H3,(H,28,29)
InChIKeyYPOHQIOOMLNWSE-UHFFFAOYSA-N
XLogP3.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283928
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141204729
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155453622
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129106820
(4R)-4-[(3R,5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70811291
4-[(10S,13R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154790155
4-[(5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130235978
(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283927
(4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284097
(4S)-4-[(5S,8R,9S,10S,13R,14R,17R)-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7056836
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15R,17R)-3,15-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 132916939
(4R)-4-[(3R,5S,10S,13R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(3R,5S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;molecular iodine;hydroiodide
CID 160737652

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid?
The IUPAC name of 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid (CID 123643406) is 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid.
What is the SMILES notation for 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid?
The canonical SMILES for 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid is CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC45CC35CC(=O)C12C.
What is the InChIKey of 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid?
The InChIKey is YPOHQIOOMLNWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-13(3-6-20(28)29)16-4-5-17-21-18(26)10-14-9-15(25)7-8-23(14)12-24(21,23)11-19(27)22(16,17)2/h13-17,21,25H,3-12H2,1-2H3,(H,28,29).
What are the key properties of 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid?
4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid has a molecular weight of 402.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid is sourced from PubChem (CID 123643406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).