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]hexanoic acid

C34H43NO4 — CID 25233404

IUPAC6-[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]hexanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C34H43NO4/c1-4-18-34(39)19-17-30-28-15-11-24-21-26(36)14-16-27(24)32(28)29(22-33(30,34)2)23-9-12-25(13-10-23)35(3)20-7-5-6-8-31(37)38/h9-10,12-13,21,28-30,39H,5-8,11,14-17,19-20,22H2,1-3H3,(H,37,38)/t28-,29+,30-,33-,34-/m0/s1
InChIKeyVETSLXUNGBDAPY-BWQSSOLDSA-N
MW529.72 g/mol
LogP6.42
Rot. Bonds8

About 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]hexanoic acid

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]hexanoic acid (PubChem CID 25233404) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is 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]hexanoic acid.

Molecular Properties

Compound Name6-[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]hexanoic acid
PubChem CID25233404
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Name6-[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]hexanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C34H43NO4/c1-4-18-34(39)19-17-30-28-15-11-24-21-26(36)14-16-27(24)32(28)29(22-33(30,34)2)23-9-12-25(13-10-23)35(3)20-7-5-6-8-31(37)38/h9-10,12-13,21,28-30,39H,5-8,11,14-17,19-20,22H2,1-3H3,(H,37,38)/t28-,29+,30-,33-,34-/m0/s1
InChIKeyVETSLXUNGBDAPY-BWQSSOLDSA-N
XLogP6.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 56.42
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'}

Analyze 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]hexanoic acid with MolForge

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Related Compounds

CID 55245
CID 55245
CID 130904
CID 130904
CID 5311505
CID 5311505
CID 13559281
CID 13559281
CID 10070462
CID 10070462
CID 134415769
CID 134415769
CID 14153279
CID 14153279
CID 9806190
CID 9806190
CID 9854142
CID 9854142
CID 164090
CID 164090
CID 129304758
CID 129304758
CID 6604870
CID 6604870

Frequently Asked Questions

What is the IUPAC name of 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]hexanoic acid?
The IUPAC name of 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]hexanoic acid (CID 25233404) is 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]hexanoic acid.
What is the SMILES notation for 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]hexanoic acid?
The canonical SMILES for 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]hexanoic acid is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)O)cc3)C[C@@]21C.
What is the InChIKey of 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]hexanoic acid?
The InChIKey is VETSLXUNGBDAPY-BWQSSOLDSA-N. The full InChI is InChI=1S/C34H43NO4/c1-4-18-34(39)19-17-30-28-15-11-24-21-26(36)14-16-27(24)32(28)29(22-33(30,34)2)23-9-12-25(13-10-23)35(3)20-7-5-6-8-31(37)38/h9-10,12-13,21,28-30,39H,5-8,11,14-17,19-20,22H2,1-3H3,(H,37,38)/t28-,29+,30-,33-,34-/m0/s1.
What are the key properties of 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]hexanoic acid?
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]hexanoic acid has a molecular weight of 529.72 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]hexanoic acid is sourced from PubChem (CID 25233404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).