(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C74H107NO17Si — CID 160626167

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 160626167) has the molecular formula C74H107NO17Si and a molecular weight of 1310.75 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 160626167
• Molecular Formula: C74H107NO17Si
• Molecular Weight: 1310.75 g/mol
• Exact Mass: 1309.73
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C(C)[C@@H](O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
• InChI: InChI=1S/C74H107NO17Si/c1-46-24-16-13-17-25-47(2)60(90-64-45-88-67-63(44-87-68(64)67)86-36-37-89-93(73(8,9)10,55-26-18-14-19-27-55)56-28-20-15-21-29-56)42-54-33-31-52(7)74(83,92-54)70(80)71(81)75-35-23-22-30-57(75)72(82)91-61(49(4)40-53-32-34-58(76)62(41-53)84-11)43-59(77)48(3)39-51(6)66(79)69(85-12)65(78)50(5)38-46/h13-21,24-29,39,46,48-50,52-54,57-58,60-64,66-69,76,79,83H,22-23,30-38,40-45H2,1-12H3/b17-13?,24-16-,47-25?,51-39-/t46-,48-,49-,50-,52-,53+,54+,57+,58-,60+,61+,62-,63+,64-,66-,67-,68-,69+,74-/m1/s1
• InChIKey: HAXDHWVMIAKDTA-IKTDIIQZSA-N
• XLogP: 8.68
• TPSA: 232.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.75
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 160626167) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C(C)[C@@H](O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is HAXDHWVMIAKDTA-IKTDIIQZSA-N. The full InChI is InChI=1S/C74H107NO17Si/c1-46-24-16-13-17-25-47(2)60(90-64-45-88-67-63(44-87-68(64)67)86-36-37-89-93(73(8,9)10,55-26-18-14-19-27-55)56-28-20-15-21-29-56)42-54-33-31-52(7)74(83,92-54)70(80)71(81)75-35-23-22-30-57(75)72(82)91-61(49(4)40-53-32-34-58(76)62(41-53)84-11)43-59(77)48(3)39-51(6)66(79)69(85-12)65(78)50(5)38-46/h13-21,24-29,39,46,48-50,52-54,57-58,60-64,66-69,76,79,83H,22-23,30-38,40-45H2,1-12H3/b17-13?,24-16-,47-25?,51-39-/t46-,48-,49-,50-,52-,53+,54+,57+,58-,60+,61+,62-,63+,64-,66-,67-,68-,69+,74-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1310.75 g/mol, XLogP of 8.68, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-30-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 160626167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).