methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C70H107N7O14SSi2 — CID 140798889

About methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 140798889) has the molecular formula C70H107N7O14SSi2 and a molecular weight of 1358.90 g/mol. Its IUPAC name is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 140798889
• Molecular Formula: C70H107N7O14SSi2
• Molecular Weight: 1358.90 g/mol
• Exact Mass: 1357.71
• IUPAC Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CCCOCCOCCOCCOCCOCCOCCc1cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(=O)[C@@]2(O)[C@H](O)[C@]3(CC)C=CCN4CC[C@@]5(c6cc([C@@]7(C(=O)OC)C[C@@H]8CN(CCc9c7[nH]c7ccccc97)C[C@](O)(CC)C8)c(OC)cc6N(C)[C@@H]25)[C@@H]43)nc1
• InChI: InChI=1S/C70H107N7O14SSi2/c1-11-28-85-30-32-87-34-36-89-38-39-90-37-35-88-33-31-86-29-21-50-45-72-65(73-46-50)92-49-94(9,10)91-93(7,8)40-17-24-71-63(79)70(82)61-68(23-27-77-25-16-22-67(13-3,60(68)77)62(70)78)54-41-55(58(83-5)42-57(54)75(61)4)69(64(80)84-6)44-51-43-66(81,12-2)48-76(47-51)26-20-53-52-18-14-15-19-56(52)74-59(53)69/h14-16,18-19,22,41-42,45-46,51,60-62,74,78,81-82H,11-13,17,20-21,23-40,43-44,47-49H2,1-10H3,(H,71,79)/t51-,60+,61-,62-,66+,67-,68-,69+,70+/m1/s1
• InChIKey: QCBKAQGSAPBMKY-UQHPJEDWSA-N
• XLogP: 7.35
• TPSA: 241.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.90
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 140798889) is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

What is the SMILES notation for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The canonical SMILES for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CCCOCCOCCOCCOCCOCCOCCc1cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(=O)[C@@]2(O)[C@H](O)[C@]3(CC)C=CCN4CC[C@@]5(c6cc([C@@]7(C(=O)OC)C[C@@H]8CN(CCc9c7[nH]c7ccccc97)C[C@](O)(CC)C8)c(OC)cc6N(C)[C@@H]25)[C@@H]43)nc1.

What is the InChIKey of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The InChIKey is QCBKAQGSAPBMKY-UQHPJEDWSA-N. The full InChI is InChI=1S/C70H107N7O14SSi2/c1-11-28-85-30-32-87-34-36-89-38-39-90-37-35-88-33-31-86-29-21-50-45-72-65(73-46-50)92-49-94(9,10)91-93(7,8)40-17-24-71-63(79)70(82)61-68(23-27-77-25-16-22-67(13-3,60(68)77)62(70)78)54-41-55(58(83-5)42-57(54)75(61)4)69(64(80)84-6)44-51-43-66(81,12-2)48-76(47-51)26-20-53-52-18-14-15-19-56(52)74-59(53)69/h14-16,18-19,22,41-42,45-46,51,60-62,74,78,81-82H,11-13,17,20-21,23-40,43-44,47-49H2,1-10H3,(H,71,79)/t51-,60+,61-,62-,66+,67-,68-,69+,70+/m1/s1.

What are the key properties of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 1358.90 g/mol, XLogP of 7.35, 35 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[3-[[dimethyl-[[5-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrimidin-2-yl]sulfanylmethyl]silyl]oxy-dimethylsilyl]propylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 140798889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).