N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C34H57NO3 — CID 142302247

IUPACN-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CCC2O.CCCCCCCCCCC(=O)N(C)CCCC
InChIInChI=1S/C18H24O2.C16H33NO/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-6-8-9-10-11-12-13-14-16(18)17(3)15-7-5-2/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-15H2,1-3H3
InChIKeyKAQOCJZFYGNDGC-UHFFFAOYSA-N
MW527.83 g/mol
LogP8.38
Rot. Bonds12

About N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 142302247) has the molecular formula C34H57NO3 and a molecular weight of 527.83 g/mol. Its IUPAC name is N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound NameN-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID142302247
Molecular FormulaC34H57NO3
Molecular Weight527.83 g/mol
Exact Mass527.43
IUPAC NameN-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CCC2O.CCCCCCCCCCC(=O)N(C)CCCC
InChIInChI=1S/C18H24O2.C16H33NO/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-6-8-9-10-11-12-13-14-16(18)17(3)15-7-5-2/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-15H2,1-3H3
InChIKeyKAQOCJZFYGNDGC-UHFFFAOYSA-N
XLogP8.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide
CID 10458007
N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
CID 10392116
N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 118525844
7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide
CID 10579300
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 142302247) is N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC12CCC3c4ccc(O)cc4CCC3C1CCC2O.CCCCCCCCCCC(=O)N(C)CCCC.
What is the InChIKey of N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KAQOCJZFYGNDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2.C16H33NO/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-6-8-9-10-11-12-13-14-16(18)17(3)15-7-5-2/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-15H2,1-3H3.
What are the key properties of N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 527.83 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 142302247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).