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

C45H63N3O9 — CID 42616536

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

(2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione (PubChem CID 42616536) has the molecular formula C45H63N3O9 and a molecular weight of 790.01 g/mol. Its IUPAC name is (2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-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,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione
• PubChem CID: 42616536
• Molecular Formula: C45H63N3O9
• Molecular Weight: 790.01 g/mol
• Exact Mass: 789.46
• IUPAC Name: (2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione
• SMILES: COc1ccc2cc(/C=C/CO[C@@]3(C)C[C@@H](C)C4=NCCN5C(=O)O[C@](C)([C@@H](C)OC(=O)/C(C)=C/[C@H](C)[C@H]3O[C@H]3O[C@@H](C)C[C@@H](N(C)C)C3O)[C@H]5[C@H]4C)ccc2c1
• InChI: InChI=1S/C45H63N3O9/c1-26-21-27(2)41(50)55-31(6)45(8)39-30(5)37(46-18-19-48(39)43(51)57-45)28(3)25-44(7,40(26)56-42-38(49)36(47(9)10)22-29(4)54-42)53-20-12-13-32-14-15-34-24-35(52-11)17-16-33(34)23-32/h12-17,21,23-24,26,28-31,36,38-40,42,49H,18-20,22,25H2,1-11H3/b13-12+,27-21+/t26-,28+,29-,30-,31+,36+,38?,39+,40+,42+,44-,45+/m0/s1
• InChIKey: UXXNGJNXVBPWHC-PZWNKPQSSA-N
• XLogP: 6.67
• TPSA: 128.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.01
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-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,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione (CID 42616536) is (2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-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,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-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,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione is COc1ccc2cc(/C=C/CO[C@@]3(C)C[C@@H](C)C4=NCCN5C(=O)O[C@](C)([C@@H](C)OC(=O)/C(C)=C/[C@H](C)[C@H]3O[C@H]3O[C@@H](C)C[C@@H](N(C)C)C3O)[C@H]5[C@H]4C)ccc2c1.

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

The InChIKey is UXXNGJNXVBPWHC-PZWNKPQSSA-N. The full InChI is InChI=1S/C45H63N3O9/c1-26-21-27(2)41(50)55-31(6)45(8)39-30(5)37(46-18-19-48(39)43(51)57-45)28(3)25-44(7,40(26)56-42-38(49)36(47(9)10)22-29(4)54-42)53-20-12-13-32-14-15-34-24-35(52-11)17-16-33(34)23-32/h12-17,21,23-24,26,28-31,36,38-40,42,49H,18-20,22,25H2,1-11H3/b13-12+,27-21+/t26-,28+,29-,30-,31+,36+,38?,39+,40+,42+,44-,45+/m0/s1.

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

(2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione has a molecular weight of 790.01 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6S,7Z,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,11,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icosa-1(18),7-diene-9,14-dione is sourced from PubChem (CID 42616536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).