[(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-(3-butoxypropyl)carbamate

C47H86N2O15 — CID 46867003

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-(3-butoxypropyl)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-(3-butoxypropyl)carbamate (PubChem CID 46867003) has the molecular formula C47H86N2O15 and a molecular weight of 919.20 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-(3-butoxypropyl)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-(3-butoxypropyl)carbamate
• PubChem CID: 46867003
• Molecular Formula: C47H86N2O15
• Molecular Weight: 919.20 g/mol
• Exact Mass: 918.60
• 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-(3-butoxypropyl)carbamate
• SMILES: CCCCOCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C47H86N2O15/c1-17-19-22-58-23-20-21-48-44(53)64-41-32(8)60-35(26-46(41,10)57-16)62-38-30(6)39(63-43-37(51)33(49(12)13)24-28(4)59-43)45(9,56-15)25-27(3)36(50)29(5)40(55-14)47(11,54)34(18-2)61-42(52)31(38)7/h27-35,37-41,43,51,54H,17-26H2,1-16H3,(H,48,53)/t27-,28-,29+,30+,31-,32+,33+,34-,35+,37-,38+,39-,40-,41+,43+,45-,46-,47-/m1/s1
• InChIKey: LZPBBJALRNTHFZ-NJMBKWGHSA-N
• XLogP: 5.03
• TPSA: 199.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.20
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(3-butoxypropyl)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-(3-butoxypropyl)carbamate (CID 46867003) 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-(3-butoxypropyl)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-(3-butoxypropyl)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-(3-butoxypropyl)carbamate is CCCCOCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.

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-(3-butoxypropyl)carbamate?

The InChIKey is LZPBBJALRNTHFZ-NJMBKWGHSA-N. The full InChI is InChI=1S/C47H86N2O15/c1-17-19-22-58-23-20-21-48-44(53)64-41-32(8)60-35(26-46(41,10)57-16)62-38-30(6)39(63-43-37(51)33(49(12)13)24-28(4)59-43)45(9,56-15)25-27(3)36(50)29(5)40(55-14)47(11,54)34(18-2)61-42(52)31(38)7/h27-35,37-41,43,51,54H,17-26H2,1-16H3,(H,48,53)/t27-,28-,29+,30+,31-,32+,33+,34-,35+,37-,38+,39-,40-,41+,43+,45-,46-,47-/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-(3-butoxypropyl)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-(3-butoxypropyl)carbamate has a molecular weight of 919.20 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 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-(3-butoxypropyl)carbamate is sourced from PubChem (CID 46867003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).