prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate

C40H56N2O10Si — CID 11343197

IUPACprop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate
SMILESC=CCOC(=O)N[C@@H](Cc1cc(C)c(OC)c(O[Si](C)(C)C(C)(C)C)c1)C1OC[C@H]2c3c4c(c(C)c(OCC=C)c3[C@H]3OC(C)(C)OC[C@H]3N12)OCO4
InChIInChI=1S/C40H56N2O10Si/c1-13-15-45-33-24(4)34-36(49-22-48-34)30-27-20-47-37(42(27)28-21-50-40(8,9)51-35(28)31(30)33)26(41-38(43)46-16-14-2)18-25-17-23(3)32(44-10)29(19-25)52-53(11,12)39(5,6)7/h13-14,17,19,26-28,35,37H,1-2,15-16,18,20-22H2,3-12H3,(H,41,43)/t26-,27-,28+,35-,37?/m0/s1
InChIKeyDEMCQMAGYZFDJT-OMVDRKARSA-N
MW752.98 g/mol
LogP7.42
Rot. Bonds12

About prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate

prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate (PubChem CID 11343197) has the molecular formula C40H56N2O10Si and a molecular weight of 752.98 g/mol. Its IUPAC name is prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate
PubChem CID11343197
Molecular FormulaC40H56N2O10Si
Molecular Weight752.98 g/mol
Exact Mass752.37
IUPAC Nameprop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate
SMILESC=CCOC(=O)N[C@@H](Cc1cc(C)c(OC)c(O[Si](C)(C)C(C)(C)C)c1)C1OC[C@H]2c3c4c(c(C)c(OCC=C)c3[C@H]3OC(C)(C)OC[C@H]3N12)OCO4
InChIInChI=1S/C40H56N2O10Si/c1-13-15-45-33-24(4)34-36(49-22-48-34)30-27-20-47-37(42(27)28-21-50-40(8,9)51-35(28)31(30)33)26(41-38(43)46-16-14-2)18-25-17-23(3)32(44-10)29(19-25)52-53(11,12)39(5,6)7/h13-14,17,19,26-28,35,37H,1-2,15-16,18,20-22H2,3-12H3,(H,41,43)/t26-,27-,28+,35-,37?/m0/s1
InChIKeyDEMCQMAGYZFDJT-OMVDRKARSA-N
XLogP7.42
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate (CID 11343197) is prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate is C=CCOC(=O)N[C@@H](Cc1cc(C)c(OC)c(O[Si](C)(C)C(C)(C)C)c1)C1OC[C@H]2c3c4c(c(C)c(OCC=C)c3[C@H]3OC(C)(C)OC[C@H]3N12)OCO4.
What is the InChIKey of prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate?
The InChIKey is DEMCQMAGYZFDJT-OMVDRKARSA-N. The full InChI is InChI=1S/C40H56N2O10Si/c1-13-15-45-33-24(4)34-36(49-22-48-34)30-27-20-47-37(42(27)28-21-50-40(8,9)51-35(28)31(30)33)26(41-38(43)46-16-14-2)18-25-17-23(3)32(44-10)29(19-25)52-53(11,12)39(5,6)7/h13-14,17,19,26-28,35,37H,1-2,15-16,18,20-22H2,3-12H3,(H,41,43)/t26-,27-,28+,35-,37?/m0/s1.
What are the key properties of prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate?
prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate has a molecular weight of 752.98 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-1-[(2R,7R,12R)-10,10,15-trimethyl-14-prop-2-enoxy-4,9,11,17,19-pentaoxa-6-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),13,15-trien-5-yl]ethyl]carbamate is sourced from PubChem (CID 11343197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).