[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate

C61H104N4O20S — CID 162396647

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCON[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)NC(C)(C)CNS(=O)(=O)c3ccccc3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C61H104N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,44,46-54,57-58,62,64,67-68H,25-31H2,1-19H3,(H,63,71)/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,44-,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1
InChIKeyADLLXZDLHBNGOU-XEYAYABDSA-N
MW1245.58 g/mol
LogP5.28
Rot. Bonds21

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 162396647) has the molecular formula C61H104N4O20S and a molecular weight of 1245.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID162396647
Molecular FormulaC61H104N4O20S
Molecular Weight1245.58 g/mol
Exact Mass1244.70
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCON[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)NC(C)(C)CNS(=O)(=O)c3ccccc3)C[C@@H]2C)[C@@H]1O
InChIInChI=1S/C61H104N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,44,46-54,57-58,62,64,67-68H,25-31H2,1-19H3,(H,63,71)/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,44-,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1
InChIKeyADLLXZDLHBNGOU-XEYAYABDSA-N
XLogP5.28
TPSA292.97 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.58
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 162396647) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is CON[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(OC(=O)NC(C)(C)CNS(=O)(=O)c3ccccc3)C[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is ADLLXZDLHBNGOU-XEYAYABDSA-N. The full InChI is InChI=1S/C61H104N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,44,46-54,57-58,62,64,67-68H,25-31H2,1-19H3,(H,63,71)/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,44-,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1245.58 g/mol, XLogP of 5.28, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 162396647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).