4-[6-[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]hexoxy]-4-oxobutanoic acid

C38H49NO6 — CID 25231294

IUPAC4-[6-[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]hexoxy]-4-oxobutanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C38H49NO6/c1-4-20-38(44)21-19-33-31-15-11-27-24-29(40)14-16-30(27)36(31)32(25-37(33,38)2)26-9-12-28(13-10-26)39(3)22-7-5-6-8-23-45-35(43)18-17-34(41)42/h9-10,12-13,24,31-33,44H,5-8,11,14-19,21-23,25H2,1-3H3,(H,41,42)/t31-,32+,33-,37-,38-/m0/s1
InChIKeyQKHZRZLCKDVPQH-MYYQLPNJSA-N
MW615.81 g/mol
LogP6.75
Rot. Bonds12

About 4-[6-[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]hexoxy]-4-oxobutanoic acid

4-[6-[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]hexoxy]-4-oxobutanoic acid (PubChem CID 25231294) has the molecular formula C38H49NO6 and a molecular weight of 615.81 g/mol. Its IUPAC name is 4-[6-[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]hexoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[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]hexoxy]-4-oxobutanoic acid
PubChem CID25231294
Molecular FormulaC38H49NO6
Molecular Weight615.81 g/mol
Exact Mass615.36
IUPAC Name4-[6-[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]hexoxy]-4-oxobutanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C38H49NO6/c1-4-20-38(44)21-19-33-31-15-11-27-24-29(40)14-16-30(27)36(31)32(25-37(33,38)2)26-9-12-28(13-10-26)39(3)22-7-5-6-8-23-45-35(43)18-17-34(41)42/h9-10,12-13,24,31-33,44H,5-8,11,14-19,21-23,25H2,1-3H3,(H,41,42)/t31-,32+,33-,37-,38-/m0/s1
InChIKeyQKHZRZLCKDVPQH-MYYQLPNJSA-N
XLogP6.75
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[6-[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]hexoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[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]hexoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[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]hexoxy]-4-oxobutanoic acid (CID 25231294) is 4-[6-[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]hexoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[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]hexoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[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]hexoxy]-4-oxobutanoic acid is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)O)cc3)C[C@@]21C.
What is the InChIKey of 4-[6-[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]hexoxy]-4-oxobutanoic acid?
The InChIKey is QKHZRZLCKDVPQH-MYYQLPNJSA-N. The full InChI is InChI=1S/C38H49NO6/c1-4-20-38(44)21-19-33-31-15-11-27-24-29(40)14-16-30(27)36(31)32(25-37(33,38)2)26-9-12-28(13-10-26)39(3)22-7-5-6-8-23-45-35(43)18-17-34(41)42/h9-10,12-13,24,31-33,44H,5-8,11,14-19,21-23,25H2,1-3H3,(H,41,42)/t31-,32+,33-,37-,38-/m0/s1.
What are the key properties of 4-[6-[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]hexoxy]-4-oxobutanoic acid?
4-[6-[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]hexoxy]-4-oxobutanoic acid has a molecular weight of 615.81 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[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]hexoxy]-4-oxobutanoic acid is sourced from PubChem (CID 25231294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).