11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

C30H43NO3 — CID 22879016

IUPAC11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESCNC(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@]3(C)C(=O)C=CC3C12
InChIInChI=1S/C30H43NO3/c1-30-18-17-25-24-14-13-23(32)20-22(24)19-21(29(25)26(30)15-16-27(30)33)11-9-7-5-3-4-6-8-10-12-28(34)31-2/h14-16,21,25-26,29,32H,3-12,17-20H2,1-2H3,(H,31,34)/t21?,25?,26?,29?,30-/m0/s1
InChIKeyXJQBINYXXVLKLB-YMLVENIXSA-N
MW465.68 g/mol
LogP6.74
Rot. Bonds11

About 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (PubChem CID 22879016) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.

Molecular Properties

Compound Name11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
PubChem CID22879016
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Name11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESCNC(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@]3(C)C(=O)C=CC3C12
InChIInChI=1S/C30H43NO3/c1-30-18-17-25-24-14-13-23(32)20-22(24)19-21(29(25)26(30)15-16-27(30)33)11-9-7-5-3-4-6-8-10-12-28(34)31-2/h14-16,21,25-26,29,32H,3-12,17-20H2,1-2H3,(H,31,34)/t21?,25?,26?,29?,30-/m0/s1
InChIKeyXJQBINYXXVLKLB-YMLVENIXSA-N
XLogP6.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.74
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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Frequently Asked Questions

What is the IUPAC name of 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The IUPAC name of 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (CID 22879016) is 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.
What is the SMILES notation for 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The canonical SMILES for 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is CNC(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@]3(C)C(=O)C=CC3C12.
What is the InChIKey of 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The InChIKey is XJQBINYXXVLKLB-YMLVENIXSA-N. The full InChI is InChI=1S/C30H43NO3/c1-30-18-17-25-24-14-13-23(32)20-22(24)19-21(29(25)26(30)15-16-27(30)33)11-9-7-5-3-4-6-8-10-12-28(34)31-2/h14-16,21,25-26,29,32H,3-12,17-20H2,1-2H3,(H,31,34)/t21?,25?,26?,29?,30-/m0/s1.
What are the key properties of 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide has a molecular weight of 465.68 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is sourced from PubChem (CID 22879016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).