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

C50H82ClN3O16 — CID 53246416

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

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate (PubChem CID 53246416) has the molecular formula C50H82ClN3O16 and a molecular weight of 1016.66 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate
• PubChem CID: 53246416
• Molecular Formula: C50H82ClN3O16
• Molecular Weight: 1016.66 g/mol
• Exact Mass: 1015.54
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCC(=O)N(O)CCc3ccccc3Cl)[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](O)[C@]1(C)O
• InChI: InChI=1S/C50H82ClN3O16/c1-15-36-50(10,61)42(58)29(4)39(56)27(2)25-48(8,63-13)43(69-46-40(57)35(53(11)12)24-28(3)65-46)30(5)41(31(6)45(59)67-36)68-38-26-49(9,64-14)44(32(7)66-38)70-47(60)52-22-20-37(55)54(62)23-21-33-18-16-17-19-34(33)51/h16-19,27-32,35-36,38,40-44,46,57-58,61-62H,15,20-26H2,1-14H3,(H,52,60)/t27-,28-,29+,30+,31-,32+,35+,36-,38+,40-,41+,42-,43-,44+,46+,48+,49-,50-/m1/s1
• InChIKey: VMWJIHCLYGUZFT-SOBFDUOESA-N
• XLogP: 4.68
• TPSA: 241.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate (CID 53246416) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate.

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

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCC(=O)N(O)CCc3ccccc3Cl)[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](O)[C@]1(C)O.

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

The InChIKey is VMWJIHCLYGUZFT-SOBFDUOESA-N. The full InChI is InChI=1S/C50H82ClN3O16/c1-15-36-50(10,61)42(58)29(4)39(56)27(2)25-48(8,63-13)43(69-46-40(57)35(53(11)12)24-28(3)65-46)30(5)41(31(6)45(59)67-36)68-38-26-49(9,64-14)44(32(7)66-38)70-47(60)52-22-20-37(55)54(62)23-21-33-18-16-17-19-34(33)51/h16-19,27-32,35-36,38,40-44,46,57-58,61-62H,15,20-26H2,1-14H3,(H,52,60)/t27-,28-,29+,30+,31-,32+,35+,36-,38+,40-,41+,42-,43-,44+,46+,48+,49-,50-/m1/s1.

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

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate has a molecular weight of 1016.66 g/mol, XLogP of 4.68, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[2-(2-chlorophenyl)ethyl-hydroxyamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 53246416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).