(1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C41H56N4O10S — CID 23375844

About (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23375844) has the molecular formula C41H56N4O10S and a molecular weight of 796.98 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 23375844
• Molecular Formula: C41H56N4O10S
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.37
• IUPAC Name: (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(OCC#Cc2ccc(-c3ncccn3)s2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C41H56N4O10S/c1-11-30-41(8)34(44-39(50)55-41)24(4)31(46)22(2)21-40(7,51-19-12-14-27-15-16-29(56-27)36-42-17-13-18-43-36)35(25(5)32(47)26(6)37(49)53-30)54-38-33(48)28(45(9)10)20-23(3)52-38/h13,15-18,22-26,28,30,33-35,38,48H,11,19-21H2,1-10H3,(H,44,50)/t22-,23-,24-,25+,26-,28+,30+,33-,34-,35-,38+,40?,41-/m1/s1
• InChIKey: MHDGUNUHWXHOPK-XXWXUSEOSA-N
• XLogP: 4.42
• TPSA: 175.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23375844) is (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(OCC#Cc2ccc(-c3ncccn3)s2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C.

What is the InChIKey of (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is MHDGUNUHWXHOPK-XXWXUSEOSA-N. The full InChI is InChI=1S/C41H56N4O10S/c1-11-30-41(8)34(44-39(50)55-41)24(4)31(46)22(2)21-40(7,51-19-12-14-27-15-16-29(56-27)36-42-17-13-18-43-36)35(25(5)32(47)26(6)37(49)53-30)54-38-33(48)28(45(9)10)20-23(3)52-38/h13,15-18,22-26,28,30,33-35,38,48H,11,19-21H2,1-10H3,(H,44,50)/t22-,23-,24-,25+,26-,28+,30+,33-,34-,35-,38+,40?,41-/m1/s1.

What are the key properties of (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 796.98 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23375844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).