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

C64H106N4O20S — CID 118255488

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@H](C)N(CC4CC4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](C(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/C64H106N4O20S/c1-34(2)26-48(69)84-54-41(9)53(36(4)32-80-61-57(78-17)56(77-16)50(70)44(12)83-61)86-59(73)43(11)55(85-49-27-37(5)68(30-39(7)81-49)31-45-24-25-45)40(8)52(87-60-51(71)47(67-79-18)28-38(6)82-60)35(3)29-64(15,58(72)42(54)10)88-62(74)66-63(13,14)33-65-89(75,76)46-22-20-19-21-23-46/h19-23,34-45,49-57,60-61,65,70-71H,24-33H2,1-18H3,(H,66,74)/t35-,36?,37-,38+,39-,40+,41-,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56+,57+,60-,61+,64-/m0/s1
InChIKeyWKSQRRUBSQNGSE-GHLRMTFDSA-N
MW1283.63 g/mol
LogP6.54
Rot. Bonds22

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

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118255488) has the molecular formula C64H106N4O20S and a molecular weight of 1283.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID118255488
Molecular FormulaC64H106N4O20S
Molecular Weight1283.63 g/mol
Exact Mass1282.71
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@H](C)N(CC4CC4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](C(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/C64H106N4O20S/c1-34(2)26-48(69)84-54-41(9)53(36(4)32-80-61-57(78-17)56(77-16)50(70)44(12)83-61)86-59(73)43(11)55(85-49-27-37(5)68(30-39(7)81-49)31-45-24-25-45)40(8)52(87-60-51(71)47(67-79-18)28-38(6)82-60)35(3)29-64(15,58(72)42(54)10)88-62(74)66-63(13,14)33-65-89(75,76)46-22-20-19-21-23-46/h19-23,34-45,49-57,60-61,65,70-71H,24-33H2,1-18H3,(H,66,74)/t35-,36?,37-,38+,39-,40+,41-,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56+,57+,60-,61+,64-/m0/s1
InChIKeyWKSQRRUBSQNGSE-GHLRMTFDSA-N
XLogP6.54
TPSA293.30 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.63
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118255488) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is CON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@H](C)N(CC4CC4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](C(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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is WKSQRRUBSQNGSE-GHLRMTFDSA-N. The full InChI is InChI=1S/C64H106N4O20S/c1-34(2)26-48(69)84-54-41(9)53(36(4)32-80-61-57(78-17)56(77-16)50(70)44(12)83-61)86-59(73)43(11)55(85-49-27-37(5)68(30-39(7)81-49)31-45-24-25-45)40(8)52(87-60-51(71)47(67-79-18)28-38(6)82-60)35(3)29-64(15,58(72)42(54)10)88-62(74)66-63(13,14)33-65-89(75,76)46-22-20-19-21-23-46/h19-23,34-45,49-57,60-61,65,70-71H,24-33H2,1-18H3,(H,66,74)/t35-,36?,37-,38+,39-,40+,41-,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56+,57+,60-,61+,64-/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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1283.63 g/mol, XLogP of 6.54, 22 rotatable bonds, 4 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]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118255488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).