N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide

C43H71N2O2+ — CID 90906880

IUPACN-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide
SMILESCCCCCCCCCCCC(=O)c1cccc[n+]1CC(=O)NC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC)C1
InChIInChI=1S/C43H70N2O2/c1-6-8-9-10-11-12-13-14-15-20-40(46)39-19-16-17-29-45(39)31-41(47)44-34-25-27-42(4)33(30-34)21-22-35-37-24-23-36(32(3)18-7-2)43(37,5)28-26-38(35)42/h16-17,19,29,32-38H,6-15,18,20-28,30-31H2,1-5H3/p+1/t32-,33?,34?,35?,36-,37?,38?,42+,43-/m1/s1
InChIKeyFSDNKRFCDOPHKB-BGDCVXCWSA-O
MW648.05 g/mol
LogP10.66
Rot. Bonds17

About N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide

N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide (PubChem CID 90906880) has the molecular formula C43H71N2O2+ and a molecular weight of 648.05 g/mol. Its IUPAC name is N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide
PubChem CID90906880
Molecular FormulaC43H71N2O2+
Molecular Weight648.05 g/mol
Exact Mass647.55
IUPAC NameN-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide
SMILESCCCCCCCCCCCC(=O)c1cccc[n+]1CC(=O)NC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC)C1
InChIInChI=1S/C43H70N2O2/c1-6-8-9-10-11-12-13-14-15-20-40(46)39-19-16-17-29-45(39)31-41(47)44-34-25-27-42(4)33(30-34)21-22-35-37-24-23-36(32(3)18-7-2)43(37,5)28-26-38(35)42/h16-17,19,29,32-38H,6-15,18,20-28,30-31H2,1-5H3/p+1/t32-,33?,34?,35?,36-,37?,38?,42+,43-/m1/s1
InChIKeyFSDNKRFCDOPHKB-BGDCVXCWSA-O
XLogP10.66
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.05
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide (CID 90906880) is N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide is CCCCCCCCCCCC(=O)c1cccc[n+]1CC(=O)NC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC)C1.
What is the InChIKey of N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide?
The InChIKey is FSDNKRFCDOPHKB-BGDCVXCWSA-O. The full InChI is InChI=1S/C43H70N2O2/c1-6-8-9-10-11-12-13-14-15-20-40(46)39-19-16-17-29-45(39)31-41(47)44-34-25-27-42(4)33(30-34)21-22-35-37-24-23-36(32(3)18-7-2)43(37,5)28-26-38(35)42/h16-17,19,29,32-38H,6-15,18,20-28,30-31H2,1-5H3/p+1/t32-,33?,34?,35?,36-,37?,38?,42+,43-/m1/s1.
What are the key properties of N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide?
N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide has a molecular weight of 648.05 g/mol, XLogP of 10.66, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-(2-dodecanoylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 90906880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).