[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate

C44H66N2O12 — CID 135030552

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate (PubChem CID 135030552) has the molecular formula C44H66N2O12 and a molecular weight of 815.01 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
• PubChem CID: 135030552
• Molecular Formula: C44H66N2O12
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.46
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OC)[C@](C)(O)C[C@@H](C)[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C44H66N2O12/c1-12-33-44(8,53)37(48)26(4)34(45-39(49)31-20-18-30(19-21-31)29-16-14-13-15-17-29)24(2)23-43(7,52)38(27(5)35(47)28(6)40(50)56-33)58-41-36(57-42(51)54-11)32(46(9)10)22-25(3)55-41/h13-21,24-28,32-38,41,47-48,52-53H,12,22-23H2,1-11H3,(H,45,49)/t24-,25-,26+,27+,28-,32+,33-,34+,35+,36-,37-,38-,41+,43-,44-/m1/s1
• InChIKey: RLGVVKAYIRGSEP-KKTBWAIGSA-N
• XLogP: 4.55
• TPSA: 193.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate (CID 135030552) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OC)[C@](C)(O)C[C@@H](C)[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate?

The InChIKey is RLGVVKAYIRGSEP-KKTBWAIGSA-N. The full InChI is InChI=1S/C44H66N2O12/c1-12-33-44(8,53)37(48)26(4)34(45-39(49)31-20-18-30(19-21-31)29-16-14-13-15-17-29)24(2)23-43(7,52)38(27(5)35(47)28(6)40(50)56-33)58-41-36(57-42(51)54-11)32(46(9)10)22-25(3)55-41/h13-21,24-28,32-38,41,47-48,52-53H,12,22-23H2,1-11H3,(H,45,49)/t24-,25-,26+,27+,28-,32+,33-,34+,35+,36-,37-,38-,41+,43-,44-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate has a molecular weight of 815.01 g/mol, XLogP of 4.55, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate is sourced from PubChem (CID 135030552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).