(1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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

C54H86NO14P — CID 162016174

About (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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

(1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 162016174) has the molecular formula C54H86NO14P and a molecular weight of 1004.25 g/mol. Its IUPAC name is (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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: (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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: 162016174
• Molecular Formula: C54H86NO14P
• Molecular Weight: 1004.25 g/mol
• Exact Mass: 1003.58
• IUPAC Name: (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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: CCCOP(C)(=O)O[C@@H]1CCC(C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C54H86NO14P/c1-12-26-66-70(11,63)69-47-24-22-41(30-50(47)65-10)29-39(7)49-33-46(58)38(6)28-37(5)45(57)32-44(56)36(4)27-34(2)18-14-13-15-19-35(3)48(64-9)31-42-23-21-40(8)54(62,68-42)51(59)52(60)55-25-17-16-20-43(55)53(61)67-49/h13-15,18-19,28,34,36,38-43,45,47-50,57,62H,12,16-17,20-27,29-33H2,1-11H3/b15-13+,18-14-,35-19+,37-28+/t34-,36-,38-,39-,40-,41?,42+,43?,45+,47-,48+,49+,50-,54-,70?/m1/s1
• InChIKey: YUDDTBYTVIXWCO-FGMFICPJSA-N
• XLogP: 8.83
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.25
LogP ≤ 5	8.83
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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 162016174) is (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 CCCOP(C)(=O)O[C@@H]1CCC(C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC.

What is the InChIKey of (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 YUDDTBYTVIXWCO-FGMFICPJSA-N. The full InChI is InChI=1S/C54H86NO14P/c1-12-26-66-70(11,63)69-47-24-22-41(30-50(47)65-10)29-39(7)49-33-46(58)38(6)28-37(5)45(57)32-44(56)36(4)27-34(2)18-14-13-15-19-35(3)48(64-9)31-42-23-21-40(8)54(62,68-42)51(59)52(60)55-25-17-16-20-43(55)53(61)67-49/h13-15,18-19,28,34,36,38-43,45,47-50,57,62H,12,16-17,20-27,29-33H2,1-11H3/b15-13+,18-14-,35-19+,37-28+/t34-,36-,38-,39-,40-,41?,42+,43?,45+,47-,48+,49+,50-,54-,70?/m1/s1.

What are the key properties of (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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?

(1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 1004.25 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-methoxy-12-[(2R)-1-[(3R,4R)-3-methoxy-4-[methyl(propoxy)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 162016174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).