[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate

C49H86N2O16S — CID 91801367

About [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate (PubChem CID 91801367) has the molecular formula C49H86N2O16S and a molecular weight of 991.29 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate
• PubChem CID: 91801367
• Molecular Formula: C49H86N2O16S
• Molecular Weight: 991.29 g/mol
• Exact Mass: 990.57
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)C)[C@H]2OC)C(C)(OC)C[C@H](C)/C(=N/OC2C=CC=CC=C2)[C@H](C)[C@@H](O)[C@]1(C)O.CS(=O)(=O)[O-]
• InChI: InChI=1S/C48H83N2O13.CH4O3S/c1-18-36-48(10,53)41(51)30(4)38(49-63-34-23-21-19-20-22-24-34)28(2)26-46(8,56-16)42(62-45-40(54-14)35(50(11,12)13)25-29(3)58-45)31(5)39(32(6)44(52)60-36)61-37-27-47(9,57-17)43(55-15)33(7)59-37;1-5(2,3)4/h19-24,28-37,39-43,45,51,53H,18,25-27H2,1-17H3;1H3,(H,2,3,4)/q+1;/p-1/b49-38-;/t28-,29+,30-,31-,32+,33-,35-,36+,37-,39-,40+,41+,42+,43-,45-,46?,47+,48+;/m0./s1
• InChIKey: LTOBGKNDBWELIP-GWVBSYHCSA-M
• XLogP: 4.91
• TPSA: 219.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.29
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate (CID 91801367) is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)C)[C@H]2OC)C(C)(OC)C[C@H](C)/C(=N/OC2C=CC=CC=C2)[C@H](C)[C@@H](O)[C@]1(C)O.CS(=O)(=O)[O-].

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate?

The InChIKey is LTOBGKNDBWELIP-GWVBSYHCSA-M. The full InChI is InChI=1S/C48H83N2O13.CH4O3S/c1-18-36-48(10,53)41(51)30(4)38(49-63-34-23-21-19-20-22-24-34)28(2)26-46(8,56-16)42(62-45-40(54-14)35(50(11,12)13)25-29(3)58-45)31(5)39(32(6)44(52)60-36)61-37-27-47(9,57-17)43(55-15)33(7)59-37;1-5(2,3)4/h19-24,28-37,39-43,45,51,53H,18,25-27H2,1-17H3;1H3,(H,2,3,4)/q+1;/p-1/b49-38-;/t28-,29+,30-,31-,32+,33-,35-,36+,37-,39-,40+,41+,42+,43-,45-,46?,47+,48+;/m0./s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate?

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate has a molecular weight of 991.29 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9S,10Z,11S,12R,13S,14R)-10-cyclohepta-2,4,6-trien-1-yloxyimino-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-methoxy-6-methyloxan-4-yl]-trimethylazanium;methanesulfonate is sourced from PubChem (CID 91801367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).