[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate

C43H77N3O14 — CID 45482384

About [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate

[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate (PubChem CID 45482384) has the molecular formula C43H77N3O14 and a molecular weight of 860.10 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate
• PubChem CID: 45482384
• Molecular Formula: C43H77N3O14
• Molecular Weight: 860.10 g/mol
• Exact Mass: 859.54
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC(C)C)[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C43H77N3O14/c1-17-30-43(12)35(59-40(50)60-43)27(8)46(15)21-23(4)19-41(10,51)34(57-38-32(47)29(45(13)14)18-24(5)53-38)25(6)33(26(7)37(48)55-30)56-31-20-42(11,52-16)36(28(9)54-31)58-39(49)44-22(2)3/h22-36,38,47,51H,17-21H2,1-16H3,(H,44,49)/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,36+,38+,41+,42-,43-/m1/s1
• InChIKey: BWFBOZKAZHKFKS-NYKORDHASA-N
• XLogP: 4.23
• TPSA: 193.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate (CID 45482384) is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC(C)C)[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate?

The InChIKey is BWFBOZKAZHKFKS-NYKORDHASA-N. The full InChI is InChI=1S/C43H77N3O14/c1-17-30-43(12)35(59-40(50)60-43)27(8)46(15)21-23(4)19-41(10,51)34(57-38-32(47)29(45(13)14)18-24(5)53-38)25(6)33(26(7)37(48)55-30)56-31-20-42(11,52-16)36(28(9)54-31)58-39(49)44-22(2)3/h22-36,38,47,51H,17-21H2,1-16H3,(H,44,49)/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,36+,38+,41+,42-,43-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate?

[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 860.10 g/mol, XLogP of 4.23, 9 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-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 45482384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).