(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid

C25H39N3O4 — CID 155486015

IUPAC(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CC2C3CCC4CC(OC(=O)CN=[N+]=[N-])CCC4(C)C3CCC21C
InChIInChI=1S/C25H39N3O4/c1-15(4-7-22(29)30)20-13-21-18-6-5-16-12-17(32-23(31)14-27-28-26)8-10-24(16,2)19(18)9-11-25(20,21)3/h15-21H,4-14H2,1-3H3,(H,29,30)/t15-,16?,17?,18?,19?,20?,21?,24?,25?/m1/s1
InChIKeyLJUKMTYTCBIDRM-FCEHGGSWSA-N
MW445.60 g/mol
LogP5.98
Rot. Bonds7

About (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid

(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid (PubChem CID 155486015) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid
PubChem CID155486015
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CC2C3CCC4CC(OC(=O)CN=[N+]=[N-])CCC4(C)C3CCC21C
InChIInChI=1S/C25H39N3O4/c1-15(4-7-22(29)30)20-13-21-18-6-5-16-12-17(32-23(31)14-27-28-26)8-10-24(16,2)19(18)9-11-25(20,21)3/h15-21H,4-14H2,1-3H3,(H,29,30)/t15-,16?,17?,18?,19?,20?,21?,24?,25?/m1/s1
InChIKeyLJUKMTYTCBIDRM-FCEHGGSWSA-N
XLogP5.98
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11534706
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454268
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454208
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69298113
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454183
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 126641235
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454248
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54524967
(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 57229303

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?
The IUPAC name of (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid (CID 155486015) is (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?
The canonical SMILES for (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid is C[C@H](CCC(=O)O)C1CC2C3CCC4CC(OC(=O)CN=[N+]=[N-])CCC4(C)C3CCC21C.
What is the InChIKey of (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?
The InChIKey is LJUKMTYTCBIDRM-FCEHGGSWSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-15(4-7-22(29)30)20-13-21-18-6-5-16-12-17(32-23(31)14-27-28-26)8-10-24(16,2)19(18)9-11-25(20,21)3/h15-21H,4-14H2,1-3H3,(H,29,30)/t15-,16?,17?,18?,19?,20?,21?,24?,25?/m1/s1.
What are the key properties of (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?
(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid has a molecular weight of 445.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid is sourced from PubChem (CID 155486015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).