(2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid

C70H112N5O34P — CID 126711011

About (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid

(2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid (PubChem CID 126711011) has the molecular formula C70H112N5O34P and a molecular weight of 1598.64 g/mol. Its IUPAC name is (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid
• PubChem CID: 126711011
• Molecular Formula: C70H112N5O34P
• Molecular Weight: 1598.64 g/mol
• Exact Mass: 1597.69
• IUPAC Name: (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid
• SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\CO[C@H](COP(=O)(O)O[C@H]1OC(C(N)=O)[C@@](C)(O)C(OC(N)=O)C1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(C(=O)NC4C(=O)CC[C@@]4(C)O)[C@H](O)C(O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(=O)O
• InChI: InChI=1S/C70H112N5O34P/c1-31(2)16-15-18-32(3)19-20-34(5)21-25-68(9,10)24-14-13-17-33(4)23-27-97-41(61(90)91)30-99-110(95,96)109-66-55(57(108-67(72)92)70(12,94)58(107-66)59(71)88)106-63-43(74-37(8)78)46(82)53(40(102-63)29-98-64-50(86)47(83)44(80)39(28-76)101-64)104-62-42(73-36(7)77)45(81)52(35(6)100-62)103-65-51(87)48(84)49(85)54(105-65)60(89)75-56-38(79)22-26-69(56,11)93/h14,16,19,23-24,35,39-58,62-66,76,80-87,93-94H,5,13,15,17-18,20-22,25-30H2,1-4,6-12H3,(H2,71,88)(H2,72,92)(H,73,77)(H,74,78)(H,75,89)(H,90,91)(H,95,96)/b24-14+,32-19+,33-23-/t35?,39?,40?,41-,42?,43?,44-,45?,46?,47?,48?,49-,50?,51?,52-,53-,54?,55?,56?,57?,58?,62+,63+,64-,65-,66-,69-,70+/m1/s1
• InChIKey: BDVXOUWKNKIQDB-IESIDXNESA-N
• XLogP: -2.68
• TPSA: 607.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.64
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid?

The IUPAC name of (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid (CID 126711011) is (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid.

What is the SMILES notation for (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid?

The canonical SMILES for (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\CO[C@H](COP(=O)(O)O[C@H]1OC(C(N)=O)[C@@](C)(O)C(OC(N)=O)C1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(C(=O)NC4C(=O)CC[C@@]4(C)O)[C@H](O)C(O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(=O)O.

What is the InChIKey of (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid?

The InChIKey is BDVXOUWKNKIQDB-IESIDXNESA-N. The full InChI is InChI=1S/C70H112N5O34P/c1-31(2)16-15-18-32(3)19-20-34(5)21-25-68(9,10)24-14-13-17-33(4)23-27-97-41(61(90)91)30-99-110(95,96)109-66-55(57(108-67(72)92)70(12,94)58(107-66)59(71)88)106-63-43(74-37(8)78)46(82)53(40(102-63)29-98-64-50(86)47(83)44(80)39(28-76)101-64)104-62-42(73-36(7)77)45(81)52(35(6)100-62)103-65-51(87)48(84)49(85)54(105-65)60(89)75-56-38(79)22-26-69(56,11)93/h14,16,19,23-24,35,39-58,62-66,76,80-87,93-94H,5,13,15,17-18,20-22,25-30H2,1-4,6-12H3,(H2,71,88)(H2,72,92)(H,73,77)(H,74,78)(H,75,89)(H,90,91)(H,95,96)/b24-14+,32-19+,33-23-/t35?,39?,40?,41-,42?,43?,44-,45?,46?,47?,48?,49-,50?,51?,52-,53-,54?,55?,56?,57?,58?,62+,63+,64-,65-,66-,69-,70+/m1/s1.

What are the key properties of (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid?

(2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid has a molecular weight of 1598.64 g/mol, XLogP of -2.68, 37 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,5S)-3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[[(2R)-2-hydroxy-2-methyl-5-oxocyclopentyl]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,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-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid is sourced from PubChem (CID 126711011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).