(1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

C44H67N5O11 — CID 15966617

About (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

(1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (PubChem CID 15966617) has the molecular formula C44H67N5O11 and a molecular weight of 842.04 g/mol. Its IUPAC name is (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• PubChem CID: 15966617
• Molecular Formula: C44H67N5O11
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.48
• IUPAC Name: (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCc3ccnc4cc(OC)ccc34)C(=O)O[C@]12C
• InChI: InChI=1S/C44H67N5O11/c1-13-34-44(8)37(49(42(54)60-44)46-19-14-15-29-18-20-45-32-22-30(55-11)16-17-31(29)32)28(6)47-39(52)24(2)23-43(7,56-12)38(26(4)35(50)27(5)40(53)58-34)59-41-36(51)33(48(9)10)21-25(3)57-41/h16-18,20,22,24-28,33-34,36-38,41,46,51H,13-15,19,21,23H2,1-12H3,(H,47,52)/t24-,25-,26+,27-,28?,33+,34-,36-,37-,38+,41+,43+,44-/m1/s1
• InChIKey: XEJKBQOPMAWGNU-KLAHIHFOSA-N
• XLogP: 4.18
• TPSA: 187.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The IUPAC name of (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (CID 15966617) is (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCc3ccnc4cc(OC)ccc34)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The InChIKey is XEJKBQOPMAWGNU-KLAHIHFOSA-N. The full InChI is InChI=1S/C44H67N5O11/c1-13-34-44(8)37(49(42(54)60-44)46-19-14-15-29-18-20-45-32-22-30(55-11)16-17-31(29)32)28(6)47-39(52)24(2)23-43(7,56-12)38(26(4)35(50)27(5)40(53)58-34)59-41-36(51)33(48(9)10)21-25(3)57-41/h16-18,20,22,24-28,33-34,36-38,41,46,51H,13-15,19,21,23H2,1-12H3,(H,47,52)/t24-,25-,26+,27-,28?,33+,34-,36-,37-,38+,41+,43+,44-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

(1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone has a molecular weight of 842.04 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is sourced from PubChem (CID 15966617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).