(1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone

C42H57N3O11 — CID 21241106

About (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone

(1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone (PubChem CID 21241106) has the molecular formula C42H57N3O11 and a molecular weight of 779.93 g/mol. Its IUPAC name is (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone
• PubChem CID: 21241106
• Molecular Formula: C42H57N3O11
• Molecular Weight: 779.93 g/mol
• Exact Mass: 779.40
• IUPAC Name: (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone
• SMILES: CC[C@@H]1OC(=O)C2(CO2)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@@H](C)C(=O)[C@@H](C)C2NC(=O)O[C@@]21C
• InChI: InChI=1S/C42H57N3O11/c1-10-31-41(7)36(44-40(50)56-41)24(4)32(46)23(3)34(51-17-13-14-27-19-28-15-11-12-16-29(28)43-20-27)25(5)35(26(6)37(48)42(21-52-42)39(49)54-31)55-38-33(47)30(45(8)9)18-22(2)53-38/h11-16,19-20,22-26,30-31,33-36,38,47H,10,17-18,21H2,1-9H3,(H,44,50)/b14-13+/t22-,23+,24-,25-,26-,30+,31+,33-,34+,35+,36?,38+,41-,42?/m1/s1
• InChIKey: AWAQOTCCNJNGEN-MKSHWJOGSA-N
• XLogP: 4.10
• TPSA: 175.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.93
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone?

The IUPAC name of (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone (CID 21241106) is (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone?

The canonical SMILES for (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone is CC[C@@H]1OC(=O)C2(CO2)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@@H](C)C(=O)[C@@H](C)C2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone?

The InChIKey is AWAQOTCCNJNGEN-MKSHWJOGSA-N. The full InChI is InChI=1S/C42H57N3O11/c1-10-31-41(7)36(44-40(50)56-41)24(4)32(46)23(3)34(51-17-13-14-27-19-28-15-11-12-16-29(28)43-20-27)25(5)35(26(6)37(48)42(21-52-42)39(49)54-31)55-38-33(47)30(45(8)9)18-22(2)53-38/h11-16,19-20,22-26,30-31,33-36,38,47H,10,17-18,21H2,1-9H3,(H,44,50)/b14-13+/t22-,23+,24-,25-,26-,30+,31+,33-,34+,35+,36?,38+,41-,42?/m1/s1.

What are the key properties of (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone?

(1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone has a molecular weight of 779.93 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,7R,8S,9R,10R,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]spiro[3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-5,2'-oxirane]-4,6,12,16-tetrone is sourced from PubChem (CID 21241106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).