(3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C36H54INO10 — CID 89309049

About (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 89309049) has the molecular formula C36H54INO10 and a molecular weight of 787.73 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 89309049
• Molecular Formula: C36H54INO10
• Molecular Weight: 787.73 g/mol
• Exact Mass: 787.28
• IUPAC Name: (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: C#Cc1ccc(CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)C[C@@H](C)[C@@]3(C)OC)[C@@H]2O)cc1
• InChI: InChI=1S/C36H54INO10/c1-11-24-12-14-25(15-13-24)18-38(9)26-17-20(3)46-33(29(26)41)47-31-22(5)28(40)23(6)32(43)48-34(37)35(7,44)30(42)21(4)27(39)16-19(2)36(31,8)45-10/h1,12-15,19-23,26,28-31,33-34,40-42,44H,16-18H2,2-10H3/t19-,20-,21+,22+,23-,26+,28+,29-,30-,31-,33+,34+,35+,36-/m1/s1
• InChIKey: CGZFPXNDEHJAAN-VFWSZRCFSA-N
• XLogP: 3.05
• TPSA: 155.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.73
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 89309049) is (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is C#Cc1ccc(CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)C[C@@H](C)[C@@]3(C)OC)[C@@H]2O)cc1.

What is the InChIKey of (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is CGZFPXNDEHJAAN-VFWSZRCFSA-N. The full InChI is InChI=1S/C36H54INO10/c1-11-24-12-14-25(15-13-24)18-38(9)26-17-20(3)46-33(29(26)41)47-31-22(5)28(40)23(6)32(43)48-34(37)35(7,44)30(42)21(4)27(39)16-19(2)36(31,8)45-10/h1,12-15,19-23,26,28-31,33-34,40-42,44H,16-18H2,2-10H3/t19-,20-,21+,22+,23-,26+,28+,29-,30-,31-,33+,34+,35+,36-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 787.73 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,8R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[(4-ethynylphenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-14-iodo-7-methoxy-3,5,7,8,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 89309049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).