8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid

C36H47NO4 — CID 25231475

IUPAC8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C36H47NO4/c1-4-20-36(41)21-19-32-30-17-13-26-23-28(38)16-18-29(26)34(30)31(24-35(32,36)2)25-11-14-27(15-12-25)37(3)22-9-7-5-6-8-10-33(39)40/h11-12,14-15,23,30-32,41H,5-10,13,16-19,21-22,24H2,1-3H3,(H,39,40)/t30-,31+,32-,35-,36-/m0/s1
InChIKeyMOMUOZHPMJSJOU-ONBGVYQJSA-N
MW557.78 g/mol
LogP7.20
Rot. Bonds10

About 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid

8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid (PubChem CID 25231475) has the molecular formula C36H47NO4 and a molecular weight of 557.78 g/mol. Its IUPAC name is 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid.

Molecular Properties

Compound Name8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid
PubChem CID25231475
Molecular FormulaC36H47NO4
Molecular Weight557.78 g/mol
Exact Mass557.35
IUPAC Name8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C36H47NO4/c1-4-20-36(41)21-19-32-30-17-13-26-23-28(38)16-18-29(26)34(30)31(24-35(32,36)2)25-11-14-27(15-12-25)37(3)22-9-7-5-6-8-10-33(39)40/h11-12,14-15,23,30-32,41H,5-10,13,16-19,21-22,24H2,1-3H3,(H,39,40)/t30-,31+,32-,35-,36-/m0/s1
InChIKeyMOMUOZHPMJSJOU-ONBGVYQJSA-N
XLogP7.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid?
The IUPAC name of 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid (CID 25231475) is 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid.
What is the SMILES notation for 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid?
The canonical SMILES for 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)O)cc3)C[C@@]21C.
What is the InChIKey of 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid?
The InChIKey is MOMUOZHPMJSJOU-ONBGVYQJSA-N. The full InChI is InChI=1S/C36H47NO4/c1-4-20-36(41)21-19-32-30-17-13-26-23-28(38)16-18-29(26)34(30)31(24-35(32,36)2)25-11-14-27(15-12-25)37(3)22-9-7-5-6-8-10-33(39)40/h11-12,14-15,23,30-32,41H,5-10,13,16-19,21-22,24H2,1-3H3,(H,39,40)/t30-,31+,32-,35-,36-/m0/s1.
What are the key properties of 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid?
8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid has a molecular weight of 557.78 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]octanoic acid is sourced from PubChem (CID 25231475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).