(1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione

C34H61NO10 — CID 58655292

About (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione

(1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione (PubChem CID 58655292) has the molecular formula C34H61NO10 and a molecular weight of 643.86 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione
• PubChem CID: 58655292
• Molecular Formula: C34H61NO10
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.43
• IUPAC Name: (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(=O)CO[C@](C)(C[C@@H](C)C(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@H]2C
• InChI: InChI=1S/C34H61NO10/c1-13-26-34(9,39)29(37)21(5)20(4)18(2)15-33(8)30(45-32-28(40-12)25(35(10)11)14-19(3)43-32)22(6)27(23(7)31(38)44-26)41-16-24(36)17-42-33/h18-23,25-30,32,37,39H,13-17H2,1-12H3/t18-,19-,20?,21+,22+,23-,25+,26-,27+,28-,29-,30-,32+,33-,34-/m1/s1
• InChIKey: WEDISWWKPKDJHU-JLABEDJESA-N
• XLogP: 3.21
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

The IUPAC name of (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione (CID 58655292) is (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione.

What is the SMILES notation for (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

The canonical SMILES for (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(=O)CO[C@](C)(C[C@@H](C)C(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@H]2C.

What is the InChIKey of (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

The InChIKey is WEDISWWKPKDJHU-JLABEDJESA-N. The full InChI is InChI=1S/C34H61NO10/c1-13-26-34(9,39)29(37)21(5)20(4)18(2)15-33(8)30(45-32-28(40-12)25(35(10)11)14-19(3)43-32)22(6)27(23(7)31(38)44-26)41-16-24(36)17-42-33/h18-23,25-30,32,37,39H,13-17H2,1-12H3/t18-,19-,20?,21+,22+,23-,25+,26-,27+,28-,29-,30-,32+,33-,34-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

(1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione has a molecular weight of 643.86 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione is sourced from PubChem (CID 58655292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).