(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

C63H88NO14P — CID 123283906

About (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 123283906) has the molecular formula C63H88NO14P and a molecular weight of 1114.36 g/mol. Its IUPAC name is (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 123283906
• Molecular Formula: C63H88NO14P
• Molecular Weight: 1114.36 g/mol
• Exact Mass: 1113.59
• IUPAC Name: (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(=O)(c3ccccc3)c3ccccc3)[C@H](OC)C2)CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C63H88NO14P/c1-40-22-14-11-15-23-41(2)54(73-8)38-48-31-29-46(7)63(71,77-48)60(68)61(69)64-33-21-20-28-51(64)62(70)76-55(39-52(65)42(3)35-45(6)58(67)59(75-10)57(66)44(5)34-40)43(4)36-47-30-32-53(56(37-47)74-9)78-79(72,49-24-16-12-17-25-49)50-26-18-13-19-27-50/h11-19,22-27,35,40,43-48,51,53-56,58-59,67,71H,20-21,28-34,36-39H2,1-10H3/b15-11?,22-14?,41-23?,42-35-/t40-,43-,44-,45?,46-,47+,48+,51?,53-,54+,55+,56-,58-,59+,63?/m1/s1
• InChIKey: XKUAIDHSRHGSIY-REKOKNICSA-N
• XLogP: 9.13
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.36
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 123283906) is (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(=O)(c3ccccc3)c3ccccc3)[C@H](OC)C2)CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C.

What is the InChIKey of (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is XKUAIDHSRHGSIY-REKOKNICSA-N. The full InChI is InChI=1S/C63H88NO14P/c1-40-22-14-11-15-23-41(2)54(73-8)38-48-31-29-46(7)63(71,77-48)60(68)61(69)64-33-21-20-28-51(64)62(70)76-55(39-52(65)42(3)35-45(6)58(67)59(75-10)57(66)44(5)34-40)43(4)36-47-30-32-53(56(37-47)74-9)78-79(72,49-24-16-12-17-25-49)50-26-18-13-19-27-50/h11-19,22-27,35,40,43-48,51,53-56,58-59,67,71H,20-21,28-34,36-39H2,1-10H3/b15-11?,22-14?,41-23?,42-35-/t40-,43-,44-,45?,46-,47+,48+,51?,53-,54+,55+,56-,58-,59+,63?/m1/s1.

What are the key properties of (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1114.36 g/mol, XLogP of 9.13, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 123283906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).