(1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C62H84NO14P — CID 173498940

About (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 173498940) has the molecular formula C62H84NO14P and a molecular weight of 1098.32 g/mol. Its IUPAC name is (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 173498940
• Molecular Formula: C62H84NO14P
• Molecular Weight: 1098.32 g/mol
• Exact Mass: 1097.56
• IUPAC Name: (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@@H]3C(C[C@@H]4CC[C@@H](OP(=O)(c5ccccc5)c5ccccc5)[C@H](OC)C4)C(CC(=O)C(C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C1C)OC(=O)[C@H]32
• InChI: InChI=1S/C62H84NO14P/c1-38-20-13-10-14-21-39(2)52(72-7)36-45-29-27-43(6)62(70,76-45)59(67)60(68)63-31-19-26-48-49(53(75-61(69)55(48)63)37-50(64)40(3)33-42(5)57(66)58(74-9)56(65)41(4)32-38)34-44-28-30-51(54(35-44)73-8)77-78(71,46-22-15-11-16-23-46)47-24-17-12-18-25-47/h10-18,20-25,33,38,40-41,43-45,48-49,51-55,57-58,66,70H,19,26-32,34-37H2,1-9H3/b14-10-,20-13-,39-21?,42-33-/t38?,40?,41-,43-,44+,45?,48-,49?,51-,52?,53?,54-,55+,57-,58+,62-/m1/s1
• InChIKey: BFTRSDJBRAKNRQ-KRPIGWEFSA-N
• XLogP: 8.35
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.32
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 173498940) is (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@@H]3C(C[C@@H]4CC[C@@H](OP(=O)(c5ccccc5)c5ccccc5)[C@H](OC)C4)C(CC(=O)C(C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C1C)OC(=O)[C@H]32.

What is the InChIKey of (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is BFTRSDJBRAKNRQ-KRPIGWEFSA-N. The full InChI is InChI=1S/C62H84NO14P/c1-38-20-13-10-14-21-39(2)52(72-7)36-45-29-27-43(6)62(70,76-45)59(67)60(68)63-31-19-26-48-49(53(75-61(69)55(48)63)37-50(64)40(3)33-42(5)57(66)58(74-9)56(65)41(4)32-38)34-44-28-30-51(54(35-44)73-8)77-78(71,46-22-15-11-16-23-46)47-24-17-12-18-25-47/h10-18,20-25,33,38,40-41,43-45,48-49,51-55,57-58,66,70H,19,26-32,34-37H2,1-9H3/b14-10-,20-13-,39-21?,42-33-/t38?,40?,41-,43-,44+,45?,48-,49?,51-,52?,53?,54-,55+,57-,58+,62-/m1/s1.

What are the key properties of (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1098.32 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 173498940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).