5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid

C62H95N4O29P — CID 163053031

About 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid

5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid (PubChem CID 163053031) has the molecular formula C62H95N4O29P and a molecular weight of 1391.41 g/mol. Its IUPAC name is 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid
• PubChem CID: 163053031
• Molecular Formula: C62H95N4O29P
• Molecular Weight: 1391.41 g/mol
• Exact Mass: 1390.58
• IUPAC Name: 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid
• SMILES: C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(OP(=O)(O)OC1OC(C(=O)O)C(C)(O)C(OC(N)=O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C(=O)NC4=C(O)CCC4=O)C(O)C(O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(=O)O
• InChI: InChI=1S/C62H95N4O29P/c1-28(2)16-15-18-29(3)19-20-31(5)23-26-61(10,11)25-14-13-17-30(4)24-27-85-59(54(79)80)95-96(83,84)94-58-49(50(93-60(63)81)62(12,82)51(92-58)53(77)78)91-56-40(65-35(9)68)41(71)46(32(6)87-56)88-55-39(64-34(8)67)42(72)47(33(7)86-55)89-57-45(75)43(73)44(74)48(90-57)52(76)66-38-36(69)21-22-37(38)70/h14,16,19,24-25,32-33,39-51,55-59,69,71-75,82H,5,13,15,17-18,20-23,26-27H2,1-4,6-12H3,(H2,63,81)(H,64,67)(H,65,68)(H,66,76)(H,77,78)(H,79,80)(H,83,84)
• InChIKey: WBMPPEKPHDUPLY-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 502.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.41
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid?

The IUPAC name of 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid (CID 163053031) is 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid.

What is the SMILES notation for 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid?

The canonical SMILES for 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid is C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(OP(=O)(O)OC1OC(C(=O)O)C(C)(O)C(OC(N)=O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C(=O)NC4=C(O)CCC4=O)C(O)C(O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(=O)O.

What is the InChIKey of 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid?

The InChIKey is WBMPPEKPHDUPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H95N4O29P/c1-28(2)16-15-18-29(3)19-20-31(5)23-26-61(10,11)25-14-13-17-30(4)24-27-85-59(54(79)80)95-96(83,84)94-58-49(50(93-60(63)81)62(12,82)51(92-58)53(77)78)91-56-40(65-35(9)68)41(71)46(32(6)87-56)88-55-39(64-34(8)67)42(72)47(33(7)86-55)89-57-45(75)43(73)44(74)48(90-57)52(76)66-38-36(69)21-22-37(38)70/h14,16,19,24-25,32-33,39-51,55-59,69,71-75,82H,5,13,15,17-18,20-23,26-27H2,1-4,6-12H3,(H2,63,81)(H,64,67)(H,65,68)(H,66,76)(H,77,78)(H,79,80)(H,83,84).

What are the key properties of 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid?

5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid has a molecular weight of 1391.41 g/mol, XLogP of 1.73, 32 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-carbamoyloxy-6-[[carboxy-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)methoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 163053031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).