1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate

C74H113NO15Si2 — CID 91010188

About 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate

1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate (PubChem CID 91010188) has the molecular formula C74H113NO15Si2 and a molecular weight of 1312.88 g/mol. Its IUPAC name is 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate.

Molecular Properties

• Compound Name: 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate
• PubChem CID: 91010188
• Molecular Formula: C74H113NO15Si2
• Molecular Weight: 1312.88 g/mol
• Exact Mass: 1311.76
• IUPAC Name: 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate
• SMILES: C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](OC(=O)CCCCCCC(=O)O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C74H113NO15Si2/c1-18-31-55-43-49(2)42-50(3)44-63(84-14)68-64(85-15)46-52(5)74(82,88-68)69(79)70(80)75-41-30-29-36-58(75)71(81)87-67(53(6)61(48-59(55)76)89-91(16,17)72(7,8)9)51(4)45-54-39-40-60(62(47-54)83-13)86-65(77)37-27-19-20-28-38-66(78)90-92(73(10,11)12,56-32-23-21-24-33-56)57-34-25-22-26-35-57/h18,21-26,32-35,43,45,49-50,52-54,58,60-64,67-68,82H,1,19-20,27-31,36-42,44,46-48H2,2-17H3/t49?,50-,52+,53+,54-,58-,60+,61-,62+,63-,64-,67+,68+,74+/m0/s1
• InChIKey: ZZESPIDVGAPBFQ-SSLCHZCLSA-N
• XLogP: 12.66
• TPSA: 199.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.88
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate?

The IUPAC name of 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate (CID 91010188) is 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate.

What is the SMILES notation for 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate?

The canonical SMILES for 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate is C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](OC(=O)CCCCCCC(=O)O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate?

The InChIKey is ZZESPIDVGAPBFQ-SSLCHZCLSA-N. The full InChI is InChI=1S/C74H113NO15Si2/c1-18-31-55-43-49(2)42-50(3)44-63(84-14)68-64(85-15)46-52(5)74(82,88-68)69(79)70(80)75-41-30-29-36-58(75)71(81)87-67(53(6)61(48-59(55)76)89-91(16,17)72(7,8)9)51(4)45-54-39-40-60(62(47-54)83-13)86-65(77)37-27-19-20-28-38-66(78)90-92(73(10,11)12,56-32-23-21-24-33-56)57-34-25-22-26-35-57/h18,21-26,32-35,43,45,49-50,52-54,58,60-64,67-68,82H,1,19-20,27-31,36-42,44,46-48H2,2-17H3/t49?,50-,52+,53+,54-,58-,60+,61-,62+,63-,64-,67+,68+,74+/m0/s1.

What are the key properties of 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate?

1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate has a molecular weight of 1312.88 g/mol, XLogP of 12.66, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate is sourced from PubChem (CID 91010188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).