(1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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

C55H88NO14P — CID 163754191

About (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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 163754191) has the molecular formula C55H88NO14P and a molecular weight of 1018.28 g/mol. Its IUPAC name is (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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: 163754191
• Molecular Formula: C55H88NO14P
• Molecular Weight: 1018.28 g/mol
• Exact Mass: 1017.59
• IUPAC Name: (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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: CCCCOP(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/C55H88NO14P/c1-12-13-27-67-71(11,64)70-48-25-23-42(31-51(48)66-10)30-40(7)50-34-47(59)39(6)29-38(5)46(58)33-45(57)37(4)28-35(2)19-15-14-16-20-36(3)49(65-9)32-43-24-22-41(8)55(63,69-43)52(60)53(61)56-26-18-17-21-44(56)54(62)68-50/h14-16,19-20,29,35,37,39-44,46,48-51,58,63H,12-13,17-18,21-28,30-34H2,1-11H3/b16-14+,19-15-,36-20+,38-29+/t35-,37-,39-,40-,41-,42?,43+,44?,46+,48-,49+,50+,51-,55-,71?/m1/s1
• InChIKey: LSPGHJOIEIIFCB-AFTDBCSGSA-N
• XLogP: 9.22
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.28
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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 163754191) is (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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 CCCCOP(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)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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 LSPGHJOIEIIFCB-AFTDBCSGSA-N. The full InChI is InChI=1S/C55H88NO14P/c1-12-13-27-67-71(11,64)70-48-25-23-42(31-51(48)66-10)30-40(7)50-34-47(59)39(6)29-38(5)46(58)33-45(57)37(4)28-35(2)19-15-14-16-20-36(3)49(65-9)32-43-24-22-41(8)55(63,69-43)52(60)53(61)56-26-18-17-21-44(56)54(62)68-50/h14-16,19-20,29,35,37,39-44,46,48-51,58,63H,12-13,17-18,21-28,30-34H2,1-11H3/b16-14+,19-15-,36-20+,38-29+/t35-,37-,39-,40-,41-,42?,43+,44?,46+,48-,49+,50+,51-,55-,71?/m1/s1.

What are the key properties of (1R,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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 1018.28 g/mol, XLogP of 9.22, 11 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)-12-[(2R)-1-[(3R,4R)-4-[butoxy(methyl)phosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-30-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 163754191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).