N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

C34H54INO3 — CID 57075139

IUPACN-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2c(ccc(O)c2I)C2CC[C@@]3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C34H54INO3/c1-4-5-22-36(3)31(39)15-13-11-9-7-6-8-10-12-14-24-23-27-25(16-18-29(37)33(27)35)26-20-21-34(2)28(32(24)26)17-19-30(34)38/h16,18,24,26,28,30,32,37-38H,4-15,17,19-23H2,1-3H3/t24?,26?,28?,30-,32?,34-/m0/s1
InChIKeyDHKAKSFDJWIYGI-VCRIVYIZSA-N
MW651.71 g/mol
LogP8.60
Rot. Bonds14

About N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (PubChem CID 57075139) has the molecular formula C34H54INO3 and a molecular weight of 651.71 g/mol. Its IUPAC name is N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.

Molecular Properties

Compound NameN-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
PubChem CID57075139
Molecular FormulaC34H54INO3
Molecular Weight651.71 g/mol
Exact Mass651.31
IUPAC NameN-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2c(ccc(O)c2I)C2CC[C@@]3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C34H54INO3/c1-4-5-22-36(3)31(39)15-13-11-9-7-6-8-10-12-14-24-23-27-25(16-18-29(37)33(27)35)26-20-21-34(2)28(32(24)26)17-19-30(34)38/h16,18,24,26,28,30,32,37-38H,4-15,17,19-23H2,1-3H3/t24?,26?,28?,30-,32?,34-/m0/s1
InChIKeyDHKAKSFDJWIYGI-VCRIVYIZSA-N
XLogP8.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide with MolForge

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Related Compounds

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
[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 143089041
N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
CID 42615379
N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide
CID 15543008
N-butyl-11-[(7R,8S,9S,13S,14S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 69477799
N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142302247
N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide
CID 70447182
[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate
CID 143088965
N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 18667008
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-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 18667014

Frequently Asked Questions

What is the IUPAC name of N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The IUPAC name of N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (CID 57075139) is N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.
What is the SMILES notation for N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The canonical SMILES for N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCC1Cc2c(ccc(O)c2I)C2CC[C@@]3(C)C(CC[C@@H]3O)C12.
What is the InChIKey of N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The InChIKey is DHKAKSFDJWIYGI-VCRIVYIZSA-N. The full InChI is InChI=1S/C34H54INO3/c1-4-5-22-36(3)31(39)15-13-11-9-7-6-8-10-12-14-24-23-27-25(16-18-29(37)33(27)35)26-20-21-34(2)28(32(24)26)17-19-30(34)38/h16,18,24,26,28,30,32,37-38H,4-15,17,19-23H2,1-3H3/t24?,26?,28?,30-,32?,34-/m0/s1.
What are the key properties of N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide has a molecular weight of 651.71 g/mol, XLogP of 8.60, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is sourced from PubChem (CID 57075139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).