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]hexanal

C34H43NO3 — CID 25233403

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]hexanal
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC=O)cc3)C[C@@]21C
InChIInChI=1S/C34H43NO3/c1-4-18-34(38)19-17-31-29-15-11-25-22-27(37)14-16-28(25)32(29)30(23-33(31,34)2)24-9-12-26(13-10-24)35(3)20-7-5-6-8-21-36/h9-10,12-13,21-22,29-31,38H,5-8,11,14-17,19-20,23H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeyBJQITMRJFUZTCZ-FMHBTXFXSA-N
MW513.72 g/mol
LogP6.54
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]hexanal

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]hexanal (PubChem CID 25233403) has the molecular formula C34H43NO3 and a molecular weight of 513.72 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]hexanal.

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]hexanal
PubChem CID25233403
Molecular FormulaC34H43NO3
Molecular Weight513.72 g/mol
Exact Mass513.32
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]hexanal
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC=O)cc3)C[C@@]21C
InChIInChI=1S/C34H43NO3/c1-4-18-34(38)19-17-31-29-15-11-25-22-27(37)14-16-28(25)32(29)30(23-33(31,34)2)24-9-12-26(13-10-24)35(3)20-7-5-6-8-21-36/h9-10,12-13,21-22,29-31,38H,5-8,11,14-17,19-20,23H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeyBJQITMRJFUZTCZ-FMHBTXFXSA-N
XLogP6.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]hexanal with MolForge

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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]hexanal?
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]hexanal (CID 25233403) 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]hexanal.
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]hexanal?
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]hexanal is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC=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]hexanal?
The InChIKey is BJQITMRJFUZTCZ-FMHBTXFXSA-N. The full InChI is InChI=1S/C34H43NO3/c1-4-18-34(38)19-17-31-29-15-11-25-22-27(37)14-16-28(25)32(29)30(23-33(31,34)2)24-9-12-26(13-10-24)35(3)20-7-5-6-8-21-36/h9-10,12-13,21-22,29-31,38H,5-8,11,14-17,19-20,23H2,1-3H3/t29-,30+,31-,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]hexanal?
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]hexanal has a molecular weight of 513.72 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 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]hexanal is sourced from PubChem (CID 25233403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).