6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C64H103N4O33P — CID 139586058

About 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139586058) has the molecular formula C64H103N4O33P and a molecular weight of 1487.50 g/mol. Its IUPAC name is 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 139586058
• Molecular Formula: C64H103N4O33P
• Molecular Weight: 1487.50 g/mol
• Exact Mass: 1486.62
• IUPAC Name: 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COC(COP(=O)(O)OC1OC(C(N)=O)C(C)(O)C(OC(N)=O)C1OC1OC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC2OC(C)C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(=O)O
• InChI: InChI=1S/C64H103N4O33P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(55(81)82)27-91-102(87,88)101-61-51(52(100-62(66)85)64(11,86)53(99-61)54(65)80)98-58-39(68-34(8)71)42(74)49(36(94-58)26-90-59-46(78)43(75)40(72)35(25-69)93-59)96-57-38(67-33(7)70)41(73)48(32(6)92-57)95-60-47(79)44(76)45(77)50(97-60)56(83)84/h13,15,18,21-22,32,35-53,57-61,69,72-79,86H,5,12,14,16-17,19-20,23-27H2,1-4,6-11H3,(H2,65,80)(H2,66,85)(H,67,70)(H,68,71)(H,81,82)(H,83,84)(H,87,88)/b22-13+,29-18+,30-21-/t32?,35-,36?,37?,38?,39?,40-,41?,42?,43+,44?,45?,46-,47?,48?,49?,50?,51?,52?,53?,57?,58?,59-,60?,61?,64?/m1/s1
• InChIKey: XNNFVDHIVDSVDZ-FDKBMTANSA-N
• XLogP: -2.19
• TPSA: 578.57 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.50
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139586058) is 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COC(COP(=O)(O)OC1OC(C(N)=O)C(C)(O)C(OC(N)=O)C1OC1OC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC2OC(C)C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(=O)O.

What is the InChIKey of 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XNNFVDHIVDSVDZ-FDKBMTANSA-N. The full InChI is InChI=1S/C64H103N4O33P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(55(81)82)27-91-102(87,88)101-61-51(52(100-62(66)85)64(11,86)53(99-61)54(65)80)98-58-39(68-34(8)71)42(74)49(36(94-58)26-90-59-46(78)43(75)40(72)35(25-69)93-59)96-57-38(67-33(7)70)41(73)48(32(6)92-57)95-60-47(79)44(76)45(77)50(97-60)56(83)84/h13,15,18,21-22,32,35-53,57-61,69,72-79,86H,5,12,14,16-17,19-20,23-27H2,1-4,6-11H3,(H2,65,80)(H2,66,85)(H,67,70)(H,68,71)(H,81,82)(H,83,84)(H,87,88)/b22-13+,29-18+,30-21-/t32?,35-,36?,37?,38?,39?,40-,41?,42?,43+,44?,45?,46-,47?,48?,49?,50?,51?,52?,53?,57?,58?,59-,60?,61?,64?/m1/s1.

What are the key properties of 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1487.50 g/mol, XLogP of -2.19, 36 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-acetamido-6-[5-acetamido-6-[6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139586058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).