(2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione

C40H59N3O8 — CID 10122906

About (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione

(2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione (PubChem CID 10122906) has the molecular formula C40H59N3O8 and a molecular weight of 709.93 g/mol. Its IUPAC name is (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione.

Molecular Properties

• Compound Name: (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione
• PubChem CID: 10122906
• Molecular Formula: C40H59N3O8
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.43
• IUPAC Name: (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione
• SMILES: C/C1=C\[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C2=NCCN3C(=O)O[C@](C)([C@@H](C)OC1=O)[C@H]3[C@H]2C
• InChI: InChI=1S/C40H59N3O8/c1-24-21-25(2)36(45)49-29(6)40(8)34-28(5)32(41-18-19-43(34)38(46)51-40)26(3)23-39(7,47-20-14-17-30-15-12-11-13-16-30)35(24)50-37-33(44)31(42(9)10)22-27(4)48-37/h11-17,21,24,26-29,31,33-35,37,44H,18-20,22-23H2,1-10H3/b17-14+,25-21+/t24-,26+,27-,28-,29+,31+,33-,34+,35+,37?,39-,40+/m0/s1
• InChIKey: QQLHNGJSDWPRQC-JELQYUHESA-N
• XLogP: 5.51
• TPSA: 119.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione?

The IUPAC name of (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione (CID 10122906) is (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione.

What is the SMILES notation for (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione?

The canonical SMILES for (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione is C/C1=C\[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C2=NCCN3C(=O)O[C@](C)([C@@H](C)OC1=O)[C@H]3[C@H]2C.

What is the InChIKey of (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione?

The InChIKey is QQLHNGJSDWPRQC-JELQYUHESA-N. The full InChI is InChI=1S/C40H59N3O8/c1-24-21-25(2)36(45)49-29(6)40(8)34-28(5)32(41-18-19-43(34)38(46)51-40)26(3)23-39(7,47-20-14-17-30-15-12-11-13-16-30)35(24)50-37-33(44)31(42(9)10)22-27(4)48-37/h11-17,21,24,26-29,31,33-35,37,44H,18-20,22-23H2,1-10H3/b17-14+,25-21+/t24-,26+,27-,28-,29+,31+,33-,34+,35+,37?,39-,40+/m0/s1.

What are the key properties of (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione?

(2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione has a molecular weight of 709.93 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6S,7E,11R,12S,19R,20R)-5-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,11,12,19-heptamethyl-4-[(E)-3-phenylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione is sourced from PubChem (CID 10122906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).