[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate

C48H80N2O15 — CID 46867510

About [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate (PubChem CID 46867510) has the molecular formula C48H80N2O15 and a molecular weight of 925.17 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate
• PubChem CID: 46867510
• Molecular Formula: C48H80N2O15
• Molecular Weight: 925.17 g/mol
• Exact Mass: 924.56
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O
• InChI: InChI=1S/C48H80N2O15/c1-16-35-48(10,56)41(57-13)28(4)37(52)26(2)24-46(8,58-14)40(64-44-38(53)34(50(11)12)23-27(3)60-44)29(5)39(30(6)43(54)62-35)63-36-25-47(9,59-15)42(31(7)61-36)65-45(55)49-22-21-32-17-19-33(51)20-18-32/h17-20,26-31,34-36,38-42,44,51,53,56H,16,21-25H2,1-15H3,(H,49,55)/t26-,27-,28+,29+,30-,31+,34+,35-,36+,38-,39+,40-,41-,42+,44+,46-,47-,48-/m1/s1
• InChIKey: WEOGBGLKMLIWED-IVWUIOJESA-N
• XLogP: 4.78
• TPSA: 210.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.17
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate (CID 46867510) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate?

The InChIKey is WEOGBGLKMLIWED-IVWUIOJESA-N. The full InChI is InChI=1S/C48H80N2O15/c1-16-35-48(10,56)41(57-13)28(4)37(52)26(2)24-46(8,58-14)40(64-44-38(53)34(50(11)12)23-27(3)60-44)29(5)39(30(6)43(54)62-35)63-36-25-47(9,59-15)42(31(7)61-36)65-45(55)49-22-21-32-17-19-33(51)20-18-32/h17-20,26-31,34-36,38-42,44,51,53,56H,16,21-25H2,1-15H3,(H,49,55)/t26-,27-,28+,29+,30-,31+,34+,35-,36+,38-,39+,40-,41-,42+,44+,46-,47-,48-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate?

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate has a molecular weight of 925.17 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(4-hydroxyphenyl)ethyl]carbamate is sourced from PubChem (CID 46867510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).