(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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

C55H88NO15P — CID 160900563

About (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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

(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 160900563) has the molecular formula C55H88NO15P and a molecular weight of 1034.27 g/mol. Its IUPAC name is (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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: (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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: 160900563
• Molecular Formula: C55H88NO15P
• Molecular Weight: 1034.27 g/mol
• Exact Mass: 1033.59
• IUPAC Name: (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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]2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(=O)OC(C)C)[C@H](OC)C2)CC(=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=C1C
• InChI: InChI=1S/C55H88NO15P/c1-33(2)70-72(13,64)71-45-25-23-41(30-48(45)66-11)29-37(6)47-32-44(57)36(5)28-39(8)50(59)51(67-12)49(58)38(7)27-34(3)19-15-14-16-20-35(4)46(65-10)31-42-24-22-40(9)55(63,69-42)52(60)53(61)56-26-18-17-21-43(56)54(62)68-47/h14-16,19-20,28,33-34,36-38,40-43,45-48,50-51,59,63H,17-18,21-27,29-32H2,1-13H3/b16-14?,19-15+,35-20?,39-28-/t34-,36-,37-,38-,40?,41+,42+,43?,45-,46+,47+,48-,50-,51+,55?,72?/m1/s1
• InChIKey: SPLFOAWTOGHHJN-DWRGNTLYSA-N
• XLogP: 8.45
• TPSA: 210.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.27
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 160900563) is (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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]2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(=O)OC(C)C)[C@H](OC)C2)CC(=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=C1C.

What is the InChIKey of (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 SPLFOAWTOGHHJN-DWRGNTLYSA-N. The full InChI is InChI=1S/C55H88NO15P/c1-33(2)70-72(13,64)71-45-25-23-41(30-48(45)66-11)29-37(6)47-32-44(57)36(5)28-39(8)50(59)51(67-12)49(58)38(7)27-34(3)19-15-14-16-20-35(4)46(65-10)31-42-24-22-40(9)55(63,69-42)52(60)53(61)56-26-18-17-21-43(56)54(62)68-47/h14-16,19-20,28,33-34,36-38,40-43,45-48,50-51,59,63H,17-18,21-27,29-32H2,1-13H3/b16-14?,19-15+,35-20?,39-28-/t34-,36-,37-,38-,40?,41+,42+,43?,45-,46+,47+,48-,50-,51+,55?,72?/m1/s1.

What are the key properties of (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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?

(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 1034.27 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(propan-2-yloxy)phosphoryl]oxycyclohexyl]propan-2-yl]-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 160900563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).