(2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid

C69H108N5O34P — CID 91543598

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

(2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid (PubChem CID 91543598) has the molecular formula C69H108N5O34P and a molecular weight of 1582.60 g/mol. Its IUPAC name is (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid
• PubChem CID: 91543598
• Molecular Formula: C69H108N5O34P
• Molecular Weight: 1582.60 g/mol
• Exact Mass: 1581.66
• IUPAC Name: (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid
• SMILES: C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCO[C@H](COP(=O)(O)O[C@H]1OC(C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)C1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(C(=O)NC4C(=O)CCC4=O)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)[C@H](O)C1NC(C)=O)C(=O)O
• InChI: InChI=1S/C69H108N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,23-24,34,39-58,62-66,75,80-87,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,94,95)/t34?,39?,40?,41-,43?,44?,45-,46-,47-,48+,49+,50-,51?,52?,53-,54-,55?,56?,57-,58?,62+,63+,64-,65-,66-,69+/m1/s1
• InChIKey: CCOOQFUFGKOFOJ-YIYCCVTBSA-N
• XLogP: -2.86
• TPSA: 604.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.60
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid?

The IUPAC name of (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid (CID 91543598) is (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid.

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

The canonical SMILES for (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid is C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCO[C@H](COP(=O)(O)O[C@H]1OC(C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)C1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(C(=O)NC4C(=O)CCC4=O)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)[C@H](O)C1NC(C)=O)C(=O)O.

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

The InChIKey is CCOOQFUFGKOFOJ-YIYCCVTBSA-N. The full InChI is InChI=1S/C69H108N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,23-24,34,39-58,62-66,75,80-87,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,94,95)/t34?,39?,40?,41-,43?,44?,45-,46-,47-,48+,49+,50-,51?,52?,53-,54-,55?,56?,57-,58?,62+,63+,64-,65-,66-,69+/m1/s1.

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

(2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid has a molecular weight of 1582.60 g/mol, XLogP of -2.86, 37 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,4R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-6-[(2,5-dioxocyclopentyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoic acid is sourced from PubChem (CID 91543598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).