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

C85H140N6O18 — CID 158076248

About (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 158076248) has the molecular formula C85H140N6O18 and a molecular weight of 1534.08 g/mol. Its IUPAC name is (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 158076248
• Molecular Formula: C85H140N6O18
• Molecular Weight: 1534.08 g/mol
• Exact Mass: 1533.02
• IUPAC Name: (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: C#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]1OC)[C@H]3[C@H]2C.CCCC#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]1OC)[C@H]3[C@H]2C
• InChI: InChI=1S/C44H73N3O9.C41H67N3O9/c1-18-20-21-22-23-52-43(13)25-26(3)32-28(5)34-44(14,56-39(50)47(34)42(11,12)41(9,10)45-32)31(19-2)54-38(49)40(7,8)35(48)29(6)36(43)55-37-33(51-17)30(46(15)16)24-27(4)53-37;1-18-20-49-40(13)22-23(3)29-25(5)31-41(14,53-36(47)44(31)39(11,12)38(9,10)42-29)28(19-2)51-35(46)37(7,8)32(45)26(6)33(40)52-34-30(48-17)27(43(15)16)21-24(4)50-34/h26-31,33-34,36-37H,18-20,23-25H2,1-17H3;1,23-28,30-31,33-34H,19-22H2,2-17H3/t26-,27-,28+,29+,30+,31-,33-,34-,36-,37+,43+,44-;23-,24-,25+,26+,27+,28-,30-,31-,33-,34+,40+,41-/m11/s1
• InChIKey: FMKFRWMJYXQSKS-VONNWZBXSA-N
• XLogP: 12.53
• TPSA: 250.86 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.08
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 158076248) is (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is C#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]1OC)[C@H]3[C@H]2C.CCCC#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]1OC)[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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is FMKFRWMJYXQSKS-VONNWZBXSA-N. The full InChI is InChI=1S/C44H73N3O9.C41H67N3O9/c1-18-20-21-22-23-52-43(13)25-26(3)32-28(5)34-44(14,56-39(50)47(34)42(11,12)41(9,10)45-32)31(19-2)54-38(49)40(7,8)35(48)29(6)36(43)55-37-33(51-17)30(46(15)16)24-27(4)53-37;1-18-20-49-40(13)22-23(3)29-25(5)31-41(14,53-36(47)44(31)39(11,12)38(9,10)42-29)28(19-2)51-35(46)37(7,8)32(45)26(6)33(40)52-34-30(48-17)27(43(15)16)21-24(4)50-34/h26-31,33-34,36-37H,18-20,23-25H2,1-17H3;1,23-28,30-31,33-34H,19-22H2,2-17H3/t26-,27-,28+,29+,30+,31-,33-,34-,36-,37+,43+,44-;23-,24-,25+,26+,27+,28-,30-,31-,33-,34+,40+,41-/m11/s1.

What are the key properties of (2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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 1534.08 g/mol, XLogP of 12.53, 15 rotatable bonds, 0 hydrogen bond donors, and 22 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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-4-hex-2-ynoxy-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-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-methoxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,8,12,16,16,17,17,19-undecamethyl-4-prop-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 158076248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).