(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

C53H74N4O14S — CID 10079722

About (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (PubChem CID 10079722) has the molecular formula C53H74N4O14S and a molecular weight of 1023.26 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
• PubChem CID: 10079722
• Molecular Formula: C53H74N4O14S
• Molecular Weight: 1023.26 g/mol
• Exact Mass: 1022.49
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
• SMILES: C=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OCC#Cc3ccc(-c4ncccn4)s3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C1C23
• InChI: InChI=1S/C53H74N4O14S/c1-14-23-57-28-50(7)42-38(57)48(63)71-53(42,10)36(15-2)68-47(62)31(5)39(58)41(69-37-27-51(8,64-13)44(61)32(6)67-37)45(70-49-40(59)34(56(11)12)25-30(4)66-49)52(9,26-29(3)43(50)60)65-24-16-18-33-19-20-35(72-33)46-54-21-17-22-55-46/h14,17,19-22,29-32,34,36-38,40-42,44-45,49,59,61H,1,15,23-28H2,2-13H3/t29-,30-,31-,32+,34+,36-,37?,38?,40-,41+,42?,44+,45-,49+,50?,51-,52+,53-/m1/s1
• InChIKey: IXFYHCICQZCWSB-SAJJVAAESA-N
• XLogP: 4.37
• TPSA: 214.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (CID 10079722) is (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is C=CCN1CC2(C)C(=O)[C@H](C)C[C@](C)(OCC#Cc3ccc(-c4ncccn4)s3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C1C23.

What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

The InChIKey is IXFYHCICQZCWSB-SAJJVAAESA-N. The full InChI is InChI=1S/C53H74N4O14S/c1-14-23-57-28-50(7)42-38(57)48(63)71-53(42,10)36(15-2)68-47(62)31(5)39(58)41(69-37-27-51(8,64-13)44(61)32(6)67-37)45(70-49-40(59)34(56(11)12)25-30(4)66-49)52(9,26-29(3)43(50)60)65-24-16-18-33-19-20-35(72-33)46-54-21-17-22-55-46/h14,17,19-22,29-32,34,36-38,40-42,44-45,49,59,61H,1,15,23-28H2,2-13H3/t29-,30-,31-,32+,34+,36-,37?,38?,40-,41+,42?,44+,45-,49+,50?,51-,52+,53-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

(1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone has a molecular weight of 1023.26 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-15-prop-2-enyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is sourced from PubChem (CID 10079722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).