(2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C43H71N3O8 — CID 59089836

About (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 59089836) has the molecular formula C43H71N3O8 and a molecular weight of 758.05 g/mol. Its IUPAC name is (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 59089836
• Molecular Formula: C43H71N3O8
• Molecular Weight: 758.05 g/mol
• Exact Mass: 757.52
• IUPAC Name: (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CCC#CCO[C@@]1(C)C[C@@H](C)C2=NC(C)(C)C(C)(C)N3C(=O)O[C@](C)([C@@H](CC)OC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@H]3[C@H]2C
• InChI: InChI=1S/C43H71N3O8/c1-18-20-21-22-50-42(14)24-25(3)32-28(6)33-43(15,54-38(49)46(33)41(12,13)40(10,11)44-32)31(19-2)52-37(48)39(8,9)34(47)29(7)35(42)53-36-27(5)30(45(16)17)23-26(4)51-36/h25-31,33,35-36H,18-19,22-24H2,1-17H3/t25-,26-,27-,28+,29+,30+,31-,33-,35-,36+,42+,43-/m1/s1
• InChIKey: IHWJJFCPOGLTOA-YIYAIBEPSA-N
• XLogP: 7.08
• TPSA: 116.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.05
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 59089836) is (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CCC#CCO[C@@]1(C)C[C@@H](C)C2=NC(C)(C)C(C)(C)N3C(=O)O[C@](C)([C@@H](CC)OC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@H]3[C@H]2C.

What is the InChIKey of (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is IHWJJFCPOGLTOA-YIYAIBEPSA-N. The full InChI is InChI=1S/C43H71N3O8/c1-18-20-21-22-50-42(14)24-25(3)32-28(6)33-43(15,54-38(49)46(33)41(12,13)40(10,11)44-32)31(19-2)52-37(48)39(8,9)34(47)29(7)35(42)53-36-27(5)30(45(16)17)23-26(4)51-36/h25-31,33,35-36H,18-19,22-24H2,1-17H3/t25-,26-,27-,28+,29+,30+,31-,33-,35-,36+,42+,43-/m1/s1.

What are the key properties of (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 758.05 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-pent-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 59089836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).