24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid

C43H76O5 — CID 70127150

IUPAC24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@H]2C(OCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C43H76O5/c1-42-30-29-35(44)32-34(42)25-26-36-37-27-28-39(45)43(37,2)33-38(41(36)42)48-31-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-40(46)47/h34,36-39,41,45H,3-33H2,1-2H3,(H,46,47)/t34?,36-,37-,38?,39?,41-,42-,43-/m0/s1
InChIKeyNLJQWDYHJOLWTR-ARTDNHFZSA-N
MW673.08 g/mol
LogP11.62
Rot. Bonds25

About 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid

24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid (PubChem CID 70127150) has the molecular formula C43H76O5 and a molecular weight of 673.08 g/mol. Its IUPAC name is 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid.

Molecular Properties

Compound Name24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid
PubChem CID70127150
Molecular FormulaC43H76O5
Molecular Weight673.08 g/mol
Exact Mass672.57
IUPAC Name24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@H]2C(OCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C43H76O5/c1-42-30-29-35(44)32-34(42)25-26-36-37-27-28-39(45)43(37,2)33-38(41(36)42)48-31-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-40(46)47/h34,36-39,41,45H,3-33H2,1-2H3,(H,46,47)/t34?,36-,37-,38?,39?,41-,42-,43-/m0/s1
InChIKeyNLJQWDYHJOLWTR-ARTDNHFZSA-N
XLogP11.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.08
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid?
The IUPAC name of 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid (CID 70127150) is 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid.
What is the SMILES notation for 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid?
The canonical SMILES for 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid is C[C@]12CCC(=O)CC1CC[C@@H]1[C@H]2C(OCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid?
The InChIKey is NLJQWDYHJOLWTR-ARTDNHFZSA-N. The full InChI is InChI=1S/C43H76O5/c1-42-30-29-35(44)32-34(42)25-26-36-37-27-28-39(45)43(37,2)33-38(41(36)42)48-31-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-40(46)47/h34,36-39,41,45H,3-33H2,1-2H3,(H,46,47)/t34?,36-,37-,38?,39?,41-,42-,43-/m0/s1.
What are the key properties of 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid?
24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid has a molecular weight of 673.08 g/mol, XLogP of 11.62, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid is sourced from PubChem (CID 70127150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).