[(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate

C49H78N2O7Si — CID 11975001

IUPAC[(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate
SMILESC=CC[C@@H](/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)[C@@H](C)/C=C/C=C/[C@H](CC/C=C(/C)C=C)OC)OC
InChIInChI=1S/C49H78N2O7Si/c1-17-22-44(56-14)32-38(5)28-27-37(4)31-42(9)48(54)58-46(40(7)24-19-20-25-43(55-13)26-21-23-36(3)18-2)41(8)30-29-39(6)33-50-47(53)45(51-35-52)34-57-59(15,16)49(10,11)12/h17-20,23-25,27-32,35,37,40,43-46H,1-2,21-22,26,33-34H2,3-16H3,(H,50,53)(H,51,52)/b24-19+,25-20+,28-27+,36-23-,38-32+,39-29+,41-30+,42-31+/t37-,40+,43-,44+,45+,46+/m1/s1
InChIKeyJJXYKQGWMQHLNU-OSAAOFMISA-N
MW835.26 g/mol
LogP10.40
Rot. Bonds28

About [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate

[(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate (PubChem CID 11975001) has the molecular formula C49H78N2O7Si and a molecular weight of 835.26 g/mol. Its IUPAC name is [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate.

Molecular Properties

Compound Name[(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate
PubChem CID11975001
Molecular FormulaC49H78N2O7Si
Molecular Weight835.26 g/mol
Exact Mass834.56
IUPAC Name[(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate
SMILESC=CC[C@@H](/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)[C@@H](C)/C=C/C=C/[C@H](CC/C=C(/C)C=C)OC)OC
InChIInChI=1S/C49H78N2O7Si/c1-17-22-44(56-14)32-38(5)28-27-37(4)31-42(9)48(54)58-46(40(7)24-19-20-25-43(55-13)26-21-23-36(3)18-2)41(8)30-29-39(6)33-50-47(53)45(51-35-52)34-57-59(15,16)49(10,11)12/h17-20,23-25,27-32,35,37,40,43-46H,1-2,21-22,26,33-34H2,3-16H3,(H,50,53)(H,51,52)/b24-19+,25-20+,28-27+,36-23-,38-32+,39-29+,41-30+,42-31+/t37-,40+,43-,44+,45+,46+/m1/s1
InChIKeyJJXYKQGWMQHLNU-OSAAOFMISA-N
XLogP10.40
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.26
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate?
The IUPAC name of [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate (CID 11975001) is [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate.
What is the SMILES notation for [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate?
The canonical SMILES for [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate is C=CC[C@@H](/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)[C@@H](C)/C=C/C=C/[C@H](CC/C=C(/C)C=C)OC)OC.
What is the InChIKey of [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate?
The InChIKey is JJXYKQGWMQHLNU-OSAAOFMISA-N. The full InChI is InChI=1S/C49H78N2O7Si/c1-17-22-44(56-14)32-38(5)28-27-37(4)31-42(9)48(54)58-46(40(7)24-19-20-25-43(55-13)26-21-23-36(3)18-2)41(8)30-29-39(6)33-50-47(53)45(51-35-52)34-57-59(15,16)49(10,11)12/h17-20,23-25,27-32,35,37,40,43-46H,1-2,21-22,26,33-34H2,3-16H3,(H,50,53)(H,51,52)/b24-19+,25-20+,28-27+,36-23-,38-32+,39-29+,41-30+,42-31+/t37-,40+,43-,44+,45+,46+/m1/s1.
What are the key properties of [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate?
[(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate has a molecular weight of 835.26 g/mol, XLogP of 10.40, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6S,7S,8E,10E,12S,15Z)-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamidopropanoyl]amino]-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaen-6-yl] (2E,4R,5E,7E,9S)-9-methoxy-2,4,7-trimethyldodeca-2,5,7,11-tetraenoate is sourced from PubChem (CID 11975001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).