(2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

C78H118N4O14 — CID 159269780

IUPAC(2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
SMILESCO[C@@H]1/C=C(C)/C=C/CCCC(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1.CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](CCCCCNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1
InChIInChI=1S/C39H60N2O7.C39H58N2O7/c1-29-15-13-19-34(46-6)18-11-10-17-32(4)37(21-9-8-12-24-40-38(44)36(27-42)41-28-43)48-39(45)33(5)25-30(2)22-23-31(3)26-35(47-7)20-14-16-29;1-29-16-13-20-34(46-6)19-12-11-18-32(4)38(33(5)24-23-31(3)26-40-39(45)36(27-42)41-28-43)48-37(44)22-10-8-9-15-30(2)25-35(47-7)21-14-17-29/h10-11,14-18,22-23,25-26,28,30,32,34-37,42H,8-9,12-13,19-21,24,27H2,1-7H3,(H,40,44)(H,41,43);9,11-12,14-19,23-25,28,32,34-36,38,42H,8,10,13,20-22,26-27H2,1-7H3,(H,40,45)(H,41,43)/b16-14+,17-10+,18-11+,23-22+,29-15-,31-26+,33-25+;15-9+,17-14+,18-11+,19-12+,29-16-,30-25+,31-23+,33-24+/t30-,32+,34-,35+,36+,37-;32-,34+,35-,36-,38-/m10/s1
InChIKeyKXOCUQUODZUVDN-QNUXTLIGSA-N
MW1335.82 g/mol
LogP12.38
Rot. Bonds22

About (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

(2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide (PubChem CID 159269780) has the molecular formula C78H118N4O14 and a molecular weight of 1335.82 g/mol. Its IUPAC name is (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
PubChem CID159269780
Molecular FormulaC78H118N4O14
Molecular Weight1335.82 g/mol
Exact Mass1334.86
IUPAC Name(2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
SMILESCO[C@@H]1/C=C(C)/C=C/CCCC(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1.CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](CCCCCNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1
InChIInChI=1S/C39H60N2O7.C39H58N2O7/c1-29-15-13-19-34(46-6)18-11-10-17-32(4)37(21-9-8-12-24-40-38(44)36(27-42)41-28-43)48-39(45)33(5)25-30(2)22-23-31(3)26-35(47-7)20-14-16-29;1-29-16-13-20-34(46-6)19-12-11-18-32(4)38(33(5)24-23-31(3)26-40-39(45)36(27-42)41-28-43)48-37(44)22-10-8-9-15-30(2)25-35(47-7)21-14-17-29/h10-11,14-18,22-23,25-26,28,30,32,34-37,42H,8-9,12-13,19-21,24,27H2,1-7H3,(H,40,44)(H,41,43);9,11-12,14-19,23-25,28,32,34-36,38,42H,8,10,13,20-22,26-27H2,1-7H3,(H,40,45)(H,41,43)/b16-14+,17-10+,18-11+,23-22+,29-15-,31-26+,33-25+;15-9+,17-14+,18-11+,19-12+,29-16-,30-25+,31-23+,33-24+/t30-,32+,34-,35+,36+,37-;32-,34+,35-,36-,38-/m10/s1
InChIKeyKXOCUQUODZUVDN-QNUXTLIGSA-N
XLogP12.38
TPSA246.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.82
LogP ≤ 512.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide with MolForge

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Related Compounds

N-[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
CID 14235646
(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide
CID 53392653
(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-23-phenyl-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
CID 89090623
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide
CID 59226782
(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one
CID 71725956
5-methoxy-2-methylcyclohepta-1,3-diene
CID 70331714
methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 146264963
6-methoxy-2-methylcyclohexa-1,3-diene;hydrochloride
CID 144964238
[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 144519346
[(3S,7S,8S,8aS)-8-[2-[(2S)-4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 89399476
4-[(E,2R,4R,5S)-2,4-dihydroxy-5-methyl-7-[(2R,3S,4Z,6E,10E)-3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl]oct-6-enyl]piperidine-2,6-dione
CID 71713395
N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide
CID 10606144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?
The IUPAC name of (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide (CID 159269780) is (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?
The canonical SMILES for (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide is CO[C@@H]1/C=C(C)/C=C/CCCC(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1.CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](CCCCCNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1.
What is the InChIKey of (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?
The InChIKey is KXOCUQUODZUVDN-QNUXTLIGSA-N. The full InChI is InChI=1S/C39H60N2O7.C39H58N2O7/c1-29-15-13-19-34(46-6)18-11-10-17-32(4)37(21-9-8-12-24-40-38(44)36(27-42)41-28-43)48-39(45)33(5)25-30(2)22-23-31(3)26-35(47-7)20-14-16-29;1-29-16-13-20-34(46-6)19-12-11-18-32(4)38(33(5)24-23-31(3)26-40-39(45)36(27-42)41-28-43)48-37(44)22-10-8-9-15-30(2)25-35(47-7)21-14-17-29/h10-11,14-18,22-23,25-26,28,30,32,34-37,42H,8-9,12-13,19-21,24,27H2,1-7H3,(H,40,44)(H,41,43);9,11-12,14-19,23-25,28,32,34-36,38,42H,8,10,13,20-22,26-27H2,1-7H3,(H,40,45)(H,41,43)/b16-14+,17-10+,18-11+,23-22+,29-15-,31-26+,33-25+;15-9+,17-14+,18-11+,19-12+,29-16-,30-25+,31-23+,33-24+/t30-,32+,34-,35+,36+,37-;32-,34+,35-,36-,38-/m10/s1.
What are the key properties of (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide?
(2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide has a molecular weight of 1335.82 g/mol, XLogP of 12.38, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(2R,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]pentyl]-2-formamido-3-hydroxypropanamide;(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E)-8,16-dimethoxy-3,12,18-trimethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19-hexaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide is sourced from PubChem (CID 159269780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).