(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C58H93N4O28P — CID 46894073

About (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46894073) has the molecular formula C58H93N4O28P and a molecular weight of 1325.36 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 46894073
• Molecular Formula: C58H93N4O28P
• Molecular Weight: 1325.36 g/mol
• Exact Mass: 1324.57
• IUPAC Name: (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)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)O[C@H]1O[C@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1NC(C)=O)C(=O)O
• InChI: InChI=1S/C58H93N4O28P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-57(9,10)22-13-12-16-29(4)21-24-80-35(50(72)73)26-81-91(78,79)90-55-46(47(89-56(60)76)58(11,77)48(88-55)49(59)71)87-53-37(62-33(8)65)39(67)44(34(25-63)83-53)85-52-36(61-32(7)64)38(66)43(31(6)82-52)84-54-42(70)40(68)41(69)45(86-54)51(74)75/h13,15,18,21-22,31,34-48,52-55,63,66-70,77H,5,12,14,16-17,19-20,23-26H2,1-4,6-11H3,(H2,59,71)(H2,60,76)(H,61,64)(H,62,65)(H,72,73)(H,74,75)(H,78,79)/b22-13+,28-18+,29-21+/t31-,34-,35?,36-,37-,38-,39+,40-,41+,42+,43-,44-,45-,46-,47-,48-,52+,53+,54+,55-,58+/m1/s1
• InChIKey: ZNCKEUPLUCBPJQ-IHJOEABWSA-N
• XLogP: -0.02
• TPSA: 499.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.36
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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 (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46894073) is (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)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)O[C@H]1O[C@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1NC(C)=O)C(=O)O.

What is the InChIKey of (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZNCKEUPLUCBPJQ-IHJOEABWSA-N. The full InChI is InChI=1S/C58H93N4O28P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-57(9,10)22-13-12-16-29(4)21-24-80-35(50(72)73)26-81-91(78,79)90-55-46(47(89-56(60)76)58(11,77)48(88-55)49(59)71)87-53-37(62-33(8)65)39(67)44(34(25-63)83-53)85-52-36(61-32(7)64)38(66)43(31(6)82-52)84-54-42(70)40(68)41(69)45(86-54)51(74)75/h13,15,18,21-22,31,34-48,52-55,63,66-70,77H,5,12,14,16-17,19-20,23-26H2,1-4,6-11H3,(H2,59,71)(H2,60,76)(H,61,64)(H,62,65)(H,72,73)(H,74,75)(H,78,79)/b22-13+,28-18+,29-21+/t31-,34-,35?,36-,37-,38-,39+,40-,41+,42+,43-,44-,45-,46-,47-,48-,52+,53+,54+,55-,58+/m1/s1.

What are the key properties of (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1325.36 g/mol, XLogP of -0.02, 33 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[2-carboxy-2-[(2E,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-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46894073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).