[14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium

C50H86N4O18P2 — CID 163149626

About [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium

[14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium (PubChem CID 163149626) has the molecular formula C50H86N4O18P2 and a molecular weight of 1093.20 g/mol. Its IUPAC name is [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium.

Molecular Properties

• Compound Name: [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium
• PubChem CID: 163149626
• Molecular Formula: C50H86N4O18P2
• Molecular Weight: 1093.20 g/mol
• Exact Mass: 1092.54
• IUPAC Name: [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium
• SMILES: [CH2-][NH2+]C=C(C)C=CC=C(C)C(C)=CC(C)C(O)C(C)C(O)CC(OC)C1OC2(CC(O)C(C)C(CC=Cc3coc(C(C)CCNC(=O)C(O)C(O)C(COC)N(C)C)n3)O2)C(C)(C)C1OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C50H86N4O18P2/c1-29(26-51-10)17-15-18-30(2)32(4)23-33(5)42(57)35(7)38(55)24-41(67-14)45-46(71-74(64,65)72-73(61,62)63)49(8,9)50(70-45)25-39(56)34(6)40(69-50)20-16-19-36-27-68-48(53-36)31(3)21-22-52-47(60)44(59)43(58)37(28-66-13)54(11)12/h15-19,23,26-27,31,33-35,37-46,55-59H,10,20-22,24-25,28,51H2,1-9,11-14H3,(H,52,60)(H,64,65)(H2,61,62,63)
• InChIKey: MVVORQJQTZVXAN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 326.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.20
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium?

The IUPAC name of [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium (CID 163149626) is [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium.

What is the SMILES notation for [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium?

The canonical SMILES for [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium is [CH2-][NH2+]C=C(C)C=CC=C(C)C(C)=CC(C)C(O)C(C)C(O)CC(OC)C1OC2(CC(O)C(C)C(CC=Cc3coc(C(C)CCNC(=O)C(O)C(O)C(COC)N(C)C)n3)O2)C(C)(C)C1OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium?

The InChIKey is MVVORQJQTZVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N4O18P2/c1-29(26-51-10)17-15-18-30(2)32(4)23-33(5)42(57)35(7)38(55)24-41(67-14)45-46(71-74(64,65)72-73(61,62)63)49(8,9)50(70-45)25-39(56)34(6)40(69-50)20-16-19-36-27-68-48(53-36)31(3)21-22-52-47(60)44(59)43(58)37(28-66-13)54(11)12/h15-19,23,26-27,31,33-35,37-46,55-59H,10,20-22,24-25,28,51H2,1-9,11-14H3,(H,52,60)(H,64,65)(H2,61,62,63).

What are the key properties of [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium?

[14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium has a molecular weight of 1093.20 g/mol, XLogP of 3.59, 29 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [14-[9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-10,12-dihydroxy-14-methoxy-2,6,7,9,11-pentamethyltetradeca-1,3,5,7-tetraenyl]-methanidylazanium is sourced from PubChem (CID 163149626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).