[5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate

C50H83N2O21P — CID 126706232

About [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate

[5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate (PubChem CID 126706232) has the molecular formula C50H83N2O21P and a molecular weight of 1079.18 g/mol. Its IUPAC name is [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate
• PubChem CID: 126706232
• Molecular Formula: C50H83N2O21P
• Molecular Weight: 1079.18 g/mol
• Exact Mass: 1078.52
• IUPAC Name: [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate
• SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COCCOP(=O)(O)OC1OC(C(C)=O)C(C)(O)C(OC(N)=O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C50H83N2O21P/c1-28(2)14-13-16-29(3)17-18-31(5)19-22-49(8,9)21-12-11-15-30(4)20-23-65-24-25-67-74(63,64)73-47-42(44(72-48(51)61)50(10,62)43(71-47)32(6)54)70-45-36(52-33(7)55)39(58)38(57)35(69-45)27-66-46-41(60)40(59)37(56)34(26-53)68-46/h12,14,17,20-21,34-47,53,56-60,62H,5,11,13,15-16,18-19,22-27H2,1-4,6-10H3,(H2,51,61)(H,52,55)(H,63,64)/b21-12+,29-17+,30-20-
• InChIKey: WNLOUVUZVYZSNR-NYZYAQIASA-N
• XLogP: 2.55
• TPSA: 351.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.18
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate?

The IUPAC name of [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate (CID 126706232) is [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate.

What is the SMILES notation for [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate?

The canonical SMILES for [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COCCOP(=O)(O)OC1OC(C(C)=O)C(C)(O)C(OC(N)=O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1NC(C)=O.

What is the InChIKey of [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate?

The InChIKey is WNLOUVUZVYZSNR-NYZYAQIASA-N. The full InChI is InChI=1S/C50H83N2O21P/c1-28(2)14-13-16-29(3)17-18-31(5)19-22-49(8,9)21-12-11-15-30(4)20-23-65-24-25-67-74(63,64)73-47-42(44(72-48(51)61)50(10,62)43(71-47)32(6)54)70-45-36(52-33(7)55)39(58)38(57)35(69-45)27-66-46-41(60)40(59)37(56)34(26-53)68-46/h12,14,17,20-21,34-47,53,56-60,62H,5,11,13,15-16,18-19,22-27H2,1-4,6-10H3,(H2,51,61)(H,52,55)(H,63,64)/b21-12+,29-17+,30-20-.

What are the key properties of [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate?

[5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate has a molecular weight of 1079.18 g/mol, XLogP of 2.55, 29 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-acetamido-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-acetyl-3-hydroxy-6-[hydroxy-[2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]phosphoryl]oxy-3-methyloxan-4-yl] carbamate is sourced from PubChem (CID 126706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).