(2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid

C69H105N4O34P — CID 147310244

About (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid

(2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid (PubChem CID 147310244) has the molecular formula C69H105N4O34P and a molecular weight of 1565.57 g/mol. Its IUPAC name is (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,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)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid
• PubChem CID: 147310244
• Molecular Formula: C69H105N4O34P
• Molecular Weight: 1565.57 g/mol
• Exact Mass: 1564.63
• IUPAC Name: (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,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]1OC2CO[C@@H]3OC(CO)[C@@H](O)C(OC4O[C@@H](O[C@H]2C(O)C1NC(C)=O)C(NC(C)=O)C(O)[C@@H]4O[C@@H]1O[C@@H](C(=O)CC2=C(O)CCC2=O)[C@H](O)C(O)C1O)C3O)C(=O)O
• InChI: InChI=1S/C69H105N4O34P/c1-30(2)14-13-16-31(3)17-18-33(5)21-24-68(8,9)23-12-11-15-32(4)22-25-94-42(60(88)89)29-96-108(92,93)107-66-56(57(105-67(71)90)69(10,91)58(104-66)59(70)87)103-61-43(72-34(6)75)46(81)53-41(98-61)28-95-63-51(86)54(45(80)40(27-74)97-63)101-65-55(47(82)44(73-35(7)76)62(100-53)106-65)102-64-50(85)48(83)49(84)52(99-64)39(79)26-36-37(77)19-20-38(36)78/h12,14,17,22-23,40-58,61-66,74,77,80-86,91H,5,11,13,15-16,18-21,24-29H2,1-4,6-10H3,(H2,70,87)(H2,71,90)(H,72,75)(H,73,76)(H,88,89)(H,92,93)/b23-12+,31-17+,32-22+/t40?,41?,42-,43?,44?,45-,46?,47?,48?,49-,50?,51?,52+,53-,54?,55+,56?,57?,58?,61+,62-,63-,64+,65?,66-,69+/m1/s1
• InChIKey: CXUVJKDFBHFWFS-ZHXAWYLKSA-N
• XLogP: -1.17
• TPSA: 584.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.57
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	16
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)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,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)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid (CID 147310244) is (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,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)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,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)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,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]1OC2CO[C@@H]3OC(CO)[C@@H](O)C(OC4O[C@@H](O[C@H]2C(O)C1NC(C)=O)C(NC(C)=O)C(O)[C@@H]4O[C@@H]1O[C@@H](C(=O)CC2=C(O)CCC2=O)[C@H](O)C(O)C1O)C3O)C(=O)O.

What is the InChIKey of (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid?

The InChIKey is CXUVJKDFBHFWFS-ZHXAWYLKSA-N. The full InChI is InChI=1S/C69H105N4O34P/c1-30(2)14-13-16-31(3)17-18-33(5)21-24-68(8,9)23-12-11-15-32(4)22-25-94-42(60(88)89)29-96-108(92,93)107-66-56(57(105-67(71)90)69(10,91)58(104-66)59(70)87)103-61-43(72-34(6)75)46(81)53-41(98-61)28-95-63-51(86)54(45(80)40(27-74)97-63)101-65-55(47(82)44(73-35(7)76)62(100-53)106-65)102-64-50(85)48(83)49(84)52(99-64)39(79)26-36-37(77)19-20-38(36)78/h12,14,17,22-23,40-58,61-66,74,77,80-86,91H,5,11,13,15-16,18-21,24-29H2,1-4,6-10H3,(H2,70,87)(H2,71,90)(H,72,75)(H,73,76)(H,88,89)(H,92,93)/b23-12+,31-17+,32-22+/t40?,41?,42-,43?,44?,45-,46?,47?,48?,49-,50?,51?,52+,53-,54?,55+,56?,57?,58?,61+,62-,63-,64+,65?,66-,69+/m1/s1.

What are the key properties of (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid?

(2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid has a molecular weight of 1565.57 g/mol, XLogP of -1.17, 33 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,5S)-6-carbamoyl-4-carbamoyloxy-3-[[(4S,7R,9S,12S,17R,20R)-6,11-diacetamido-5,10,20,21-tetrahydroxy-19-(hydroxymethyl)-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-oxocyclopenten-1-yl)acetyl]oxan-2-yl]oxy-2,8,13,16,18,22-hexaoxatetracyclo[15.3.1.13,7.09,14]docosan-12-yl]oxy]-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid is sourced from PubChem (CID 147310244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).