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

C34H53NO3 — CID 18667014

IUPACN-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
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@]3(C)C(=O)CCC3C12
InChIInChI=1S/C34H53NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h17,25,29-30,33,36H,4-15,18-24H2,1-3H3/t25?,29?,30?,33?,34-/m0/s1
InChIKeyBZUOIXQIKSYTMF-CBFXNXECSA-N
MW523.80 g/mol
LogP8.47
Rot. Bonds14

About 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

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 (PubChem CID 18667014) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID18667014
Molecular FormulaC34H53NO3
Molecular Weight523.80 g/mol
Exact Mass523.40
IUPAC NameN-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
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@]3(C)C(=O)CCC3C12
InChIInChI=1S/C34H53NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h17,25,29-30,33,36H,4-15,18-24H2,1-3H3/t25?,29?,30?,33?,34-/m0/s1
InChIKeyBZUOIXQIKSYTMF-CBFXNXECSA-N
XLogP8.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@]3(C)C(=O)CCC3C12.
What is the InChIKey of 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?
The InChIKey is BZUOIXQIKSYTMF-CBFXNXECSA-N. The full InChI is InChI=1S/C34H53NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h17,25,29-30,33,36H,4-15,18-24H2,1-3H3/t25?,29?,30?,33?,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.80 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18667014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).