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

C35H55NO2 — CID 69477799

IUPACN-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
SMILESC=C1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCCC(=O)N(C)CCCC)Cc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C35H55NO2/c1-5-6-23-36(4)33(38)16-14-12-10-8-7-9-11-13-15-27-24-28-25-29(37)18-19-30(28)31-21-22-35(3)26(2)17-20-32(35)34(27)31/h18-19,25,27,31-32,34,37H,2,5-17,20-24H2,1,3-4H3/t27-,31-,32+,34-,35-/m1/s1
InChIKeyYYLOZERUZWKIIB-ZULNMDAMSA-N
MW521.83 g/mol
LogP9.19
Rot. Bonds14

About 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

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 (PubChem CID 69477799) has the molecular formula C35H55NO2 and a molecular weight of 521.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID69477799
Molecular FormulaC35H55NO2
Molecular Weight521.83 g/mol
Exact Mass521.42
IUPAC NameN-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
SMILESC=C1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCCC(=O)N(C)CCCC)Cc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C35H55NO2/c1-5-6-23-36(4)33(38)16-14-12-10-8-7-9-11-13-15-27-24-28-25-29(37)18-19-30(28)31-21-22-35(3)26(2)17-20-32(35)34(27)31/h18-19,25,27,31-32,34,37H,2,5-17,20-24H2,1,3-4H3/t27-,31-,32+,34-,35-/m1/s1
InChIKeyYYLOZERUZWKIIB-ZULNMDAMSA-N
XLogP9.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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N-[(1R,9R,11R,14S,19R)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-3-phenylpropanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCCC(=O)N(C)CCCC)Cc4cc(O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is YYLOZERUZWKIIB-ZULNMDAMSA-N. The full InChI is InChI=1S/C35H55NO2/c1-5-6-23-36(4)33(38)16-14-12-10-8-7-9-11-13-15-27-24-28-25-29(37)18-19-30(28)31-21-22-35(3)26(2)17-20-32(35)34(27)31/h18-19,25,27,31-32,34,37H,2,5-17,20-24H2,1,3-4H3/t27-,31-,32+,34-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 521.83 g/mol, XLogP of 9.19, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69477799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).