(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C42H62N4O9 — CID 140928717

About (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140928717) has the molecular formula C42H62N4O9 and a molecular weight of 766.98 g/mol. Its IUPAC name is (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140928717
• Molecular Formula: C42H62N4O9
• Molecular Weight: 766.98 g/mol
• Exact Mass: 766.45
• IUPAC Name: (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)C(O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C42H62N4O9/c1-11-33-42(8)36(45-40(50)55-42)28(6)43-22-24(2)21-41(7,51-18-14-15-29-20-30-16-12-13-17-31(30)44-23-29)37(26(4)34(47)27(5)38(49)53-33)54-39-35(48)32(46(9)10)19-25(3)52-39/h12-17,20,23-28,32-33,35-37,39,43,48H,11,18-19,21-22H2,1-10H3,(H,45,50)/b15-14+/t24-,25?,26+,27?,28-,32?,33-,35?,36-,37?,39+,41-,42-/m1/s1
• InChIKey: ILAVQSSHFZBLOR-WRDYKSPTSA-N
• XLogP: 4.88
• TPSA: 157.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140928717) is (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)C(O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is ILAVQSSHFZBLOR-WRDYKSPTSA-N. The full InChI is InChI=1S/C42H62N4O9/c1-11-33-42(8)36(45-40(50)55-42)28(6)43-22-24(2)21-41(7,51-18-14-15-29-20-30-16-12-13-17-31(30)44-23-29)37(26(4)34(47)27(5)38(49)53-33)54-39-35(48)32(46(9)10)19-25(3)52-39/h12-17,20,23-28,32-33,35-37,39,43,48H,11,18-19,21-22H2,1-10H3,(H,45,50)/b15-14+/t24-,25?,26+,27?,28-,32?,33-,35?,36-,37?,39+,41-,42-/m1/s1.

What are the key properties of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 766.98 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140928717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).