(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide

C33H56N2O5Si — CID 11974879

IUPAC(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide
SMILESC=C/C(C)=C\CC[C@@H](/C=C/C=C/[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)OC
InChIInChI=1S/C33H56N2O5Si/c1-12-25(2)16-15-19-29(39-9)18-14-13-17-27(4)31(37)28(5)21-20-26(3)22-34-32(38)30(35-24-36)23-40-41(10,11)33(6,7)8/h12-14,16-18,20-21,24,27,29-31,37H,1,15,19,22-23H2,2-11H3,(H,34,38)(H,35,36)/b17-13+,18-14+,25-16-,26-20+,28-21+/t27-,29+,30-,31-/m0/s1
InChIKeyBSVBHJNTTKADPV-NIPVYCODSA-N
MW588.91 g/mol
LogP6.17
Rot. Bonds19

About (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide (PubChem CID 11974879) has the molecular formula C33H56N2O5Si and a molecular weight of 588.91 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide
PubChem CID11974879
Molecular FormulaC33H56N2O5Si
Molecular Weight588.91 g/mol
Exact Mass588.40
IUPAC Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide
SMILESC=C/C(C)=C\CC[C@@H](/C=C/C=C/[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)OC
InChIInChI=1S/C33H56N2O5Si/c1-12-25(2)16-15-19-29(39-9)18-14-13-17-27(4)31(37)28(5)21-20-26(3)22-34-32(38)30(35-24-36)23-40-41(10,11)33(6,7)8/h12-14,16-18,20-21,24,27,29-31,37H,1,15,19,22-23H2,2-11H3,(H,34,38)(H,35,36)/b17-13+,18-14+,25-16-,26-20+,28-21+/t27-,29+,30-,31-/m0/s1
InChIKeyBSVBHJNTTKADPV-NIPVYCODSA-N
XLogP6.17
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.91
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide?
The IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide (CID 11974879) is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide.
What is the SMILES notation for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide?
The canonical SMILES for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide is C=C/C(C)=C\CC[C@@H](/C=C/C=C/[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)OC.
What is the InChIKey of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide?
The InChIKey is BSVBHJNTTKADPV-NIPVYCODSA-N. The full InChI is InChI=1S/C33H56N2O5Si/c1-12-25(2)16-15-19-29(39-9)18-14-13-17-27(4)31(37)28(5)21-20-26(3)22-34-32(38)30(35-24-36)23-40-41(10,11)33(6,7)8/h12-14,16-18,20-21,24,27,29-31,37H,1,15,19,22-23H2,2-11H3,(H,34,38)(H,35,36)/b17-13+,18-14+,25-16-,26-20+,28-21+/t27-,29+,30-,31-/m0/s1.
What are the key properties of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide?
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide has a molecular weight of 588.91 g/mol, XLogP of 6.17, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formamido-N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6-hydroxy-12-methoxy-2,5,7,16-tetramethyloctadeca-2,4,8,10,15,17-hexaenyl]propanamide is sourced from PubChem (CID 11974879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).