(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C43H58N4O9S — CID 25091611

About (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 25091611) has the molecular formula C43H58N4O9S and a molecular weight of 807.02 g/mol. Its IUPAC name is (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 25091611
• Molecular Formula: C43H58N4O9S
• Molecular Weight: 807.02 g/mol
• Exact Mass: 806.39
• IUPAC Name: (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CC[C@@H]1OC(=O)CC(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3ccccn3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C43H58N4O9S/c1-10-34-43(7)38-28(5)36(45-19-20-47(38)41(51)56-43)25(2)24-42(6,52-21-13-14-29-16-17-33(57-29)30-15-11-12-18-44-30)39(27(4)32(48)23-35(49)54-34)55-40-37(50)31(46(8)9)22-26(3)53-40/h11-12,15-18,25-28,31,34,37-40,50H,10,19-24H2,1-9H3/t25-,26-,27+,28-,31+,34+,37-,38-,39-,40?,42+,43-/m1/s1
• InChIKey: NMMZTDYKHRGBAK-FWUVVYDBSA-N
• XLogP: 5.38
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.02
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 25091611) is (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC[C@@H]1OC(=O)CC(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3ccccn3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

What is the InChIKey of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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 NMMZTDYKHRGBAK-FWUVVYDBSA-N. The full InChI is InChI=1S/C43H58N4O9S/c1-10-34-43(7)38-28(5)36(45-19-20-47(38)41(51)56-43)25(2)24-42(6,52-21-13-14-29-16-17-33(57-29)30-15-11-12-18-44-30)39(27(4)32(48)23-35(49)54-34)55-40-37(50)31(46(8)9)22-26(3)53-40/h11-12,15-18,25-28,31,34,37-40,50H,10,19-24H2,1-9H3/t25-,26-,27+,28-,31+,34+,37-,38-,39-,40?,42+,43-/m1/s1.

What are the key properties of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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 807.02 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)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 25091611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).