N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide

C46H74N6O13 — CID 161125734

IUPACN-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@H](O)C(O)c2ccc(O)cc2)CC(=O)CN(C[C@@H](C)O)C(=O)CNC1=O
InChIInChI=1S/C46H74N6O13/c1-5-28(2)21-29(3)13-10-8-6-7-9-11-15-38(57)49-35-23-37(56)46(65)50-45(64)36-14-12-20-52(36)40(59)25-47-43(62)34(42(61)41(60)31-16-18-32(54)19-17-31)22-33(55)27-51(26-30(4)53)39(58)24-48-44(35)63/h16-19,28-30,34-37,41-42,46,53-54,56,60-61,65H,5-15,20-27H2,1-4H3,(H,47,62)(H,48,63)(H,49,57)(H,50,64)/t28?,29?,30-,34+,35+,36+,37-,41?,42+,46-/m1/s1
InChIKeyNHMQOLMOLUFPBJ-MBIODWJYSA-N
MW919.13 g/mol
LogP0.67
Rot. Bonds18

About N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide

N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide (PubChem CID 161125734) has the molecular formula C46H74N6O13 and a molecular weight of 919.13 g/mol. Its IUPAC name is N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

Compound NameN-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide
PubChem CID161125734
Molecular FormulaC46H74N6O13
Molecular Weight919.13 g/mol
Exact Mass918.53
IUPAC NameN-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@H](O)C(O)c2ccc(O)cc2)CC(=O)CN(C[C@@H](C)O)C(=O)CNC1=O
InChIInChI=1S/C46H74N6O13/c1-5-28(2)21-29(3)13-10-8-6-7-9-11-15-38(57)49-35-23-37(56)46(65)50-45(64)36-14-12-20-52(36)40(59)25-47-43(62)34(42(61)41(60)31-16-18-32(54)19-17-31)22-33(55)27-51(26-30(4)53)39(58)24-48-44(35)63/h16-19,28-30,34-37,41-42,46,53-54,56,60-61,65H,5-15,20-27H2,1-4H3,(H,47,62)(H,48,63)(H,49,57)(H,50,64)/t28?,29?,30-,34+,35+,36+,37-,41?,42+,46-/m1/s1
InChIKeyNHMQOLMOLUFPBJ-MBIODWJYSA-N
XLogP0.67
TPSA295.47 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 50.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide?
The IUPAC name of N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide (CID 161125734) is N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide.
What is the SMILES notation for N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide?
The canonical SMILES for N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide is CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@H](O)C(O)c2ccc(O)cc2)CC(=O)CN(C[C@@H](C)O)C(=O)CNC1=O.
What is the InChIKey of N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide?
The InChIKey is NHMQOLMOLUFPBJ-MBIODWJYSA-N. The full InChI is InChI=1S/C46H74N6O13/c1-5-28(2)21-29(3)13-10-8-6-7-9-11-15-38(57)49-35-23-37(56)46(65)50-45(64)36-14-12-20-52(36)40(59)25-47-43(62)34(42(61)41(60)31-16-18-32(54)19-17-31)22-33(55)27-51(26-30(4)53)39(58)24-48-44(35)63/h16-19,28-30,34-37,41-42,46,53-54,56,60-61,65H,5-15,20-27H2,1-4H3,(H,47,62)(H,48,63)(H,49,57)(H,50,64)/t28?,29?,30-,34+,35+,36+,37-,41?,42+,46-/m1/s1.
What are the key properties of N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide?
N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide has a molecular weight of 919.13 g/mol, XLogP of 0.67, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,15S,17R,18R,21S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-17,18-dihydroxy-10-[(2R)-2-hydroxypropyl]-2,5,8,11,14,20-hexaoxo-1,4,10,13,19-pentazabicyclo[19.3.0]tetracosan-15-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 161125734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).