chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

C77H93ClN8O22S2Si — CID 160634938

About chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (PubChem CID 160634938) has the molecular formula C77H93ClN8O22S2Si and a molecular weight of 1610.30 g/mol. Its IUPAC name is chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

Molecular Properties

• Compound Name: chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
• PubChem CID: 160634938
• Molecular Formula: C77H93ClN8O22S2Si
• Molecular Weight: 1610.30 g/mol
• Exact Mass: 1608.53
• IUPAC Name: chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
• SMILES: C=CCOC(=O)N[C@@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.C=CCOC(=O)N[C@@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@@H]([C@@H]1C#N)N2C)OCO4.C[Si](C)(C)Cl
• InChI: InChI=1S/C39H46N4O12S.C35H38N4O10S.C3H9ClSi/c1-8-9-50-39(46)41-23-16-56-37-29-28(36-34(53-18-54-36)20(3)33(29)55-21(4)44)26(15-51-38(23)45)43-25(14-40)24-13-22-12-19(2)32(48-7)35(52-17-49-11-10-47-6)27(22)30(31(37)43)42(24)5;1-7-8-45-35(43)37-19-13-50-33-25-24(32-31(47-14-48-32)16(3)30(25)49-17(4)40)22(12-46-34(19)42)39-21(11-36)20-10-18-9-15(2)29(44-6)28(41)23(18)26(27(33)39)38(20)5;1-5(2,3)4/h8,12,23-26,30-31,37H,1,9-11,13,15-18H2,2-7H3,(H,41,46);7,9,19-22,26-27,33,41H,1,8,10,12-14H2,2-6H3,(H,37,43);1-3H3/t23-,24+,25+,26+,30-,31?,37-;19-,20+,21+,22+,26-,27?,33-;/m11./s1
• InChIKey: RIKKKJOJCOHXIE-KYSTVTAKSA-N
• XLogP: 9.38
• TPSA: 345.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.30
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

The IUPAC name of chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (CID 160634938) is chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

What is the SMILES notation for chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

The canonical SMILES for chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is C=CCOC(=O)N[C@@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.C=CCOC(=O)N[C@@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@@H]([C@@H]1C#N)N2C)OCO4.C[Si](C)(C)Cl.

What is the InChIKey of chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

The InChIKey is RIKKKJOJCOHXIE-KYSTVTAKSA-N. The full InChI is InChI=1S/C39H46N4O12S.C35H38N4O10S.C3H9ClSi/c1-8-9-50-39(46)41-23-16-56-37-29-28(36-34(53-18-54-36)20(3)33(29)55-21(4)44)26(15-51-38(23)45)43-25(14-40)24-13-22-12-19(2)32(48-7)35(52-17-49-11-10-47-6)27(22)30(31(37)43)42(24)5;1-7-8-45-35(43)37-19-13-50-33-25-24(32-31(47-14-48-32)16(3)30(25)49-17(4)40)22(12-46-34(19)42)39-21(11-36)20-10-18-9-15(2)29(44-6)28(41)23(18)26(27(33)39)38(20)5;1-5(2,3)4/h8,12,23-26,30-31,37H,1,9-11,13,15-18H2,2-7H3,(H,41,46);7,9,19-22,26-27,33,41H,1,8,10,12-14H2,2-6H3,(H,37,43);1-3H3/t23-,24+,25+,26+,30-,31?,37-;19-,20+,21+,22+,26-,27?,33-;/m11./s1.

What are the key properties of chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate has a molecular weight of 1610.30 g/mol, XLogP of 9.38, 16 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is sourced from PubChem (CID 160634938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).