[(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate

C44H69NO14 — CID 174246908

About [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate

[(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate (PubChem CID 174246908) has the molecular formula C44H69NO14 and a molecular weight of 836.03 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate
• PubChem CID: 174246908
• Molecular Formula: C44H69NO14
• Molecular Weight: 836.03 g/mol
• Exact Mass: 835.47
• IUPAC Name: [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate
• SMILES: C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@@H]2CC(=O)[C@@H](OC(N)=O)[C@H](C)O2)[C@@H]1C
• InChI: InChI=1S/C44H69NO14/c1-12-14-34-27(6)37(56-38-21-33(48)41(30(9)55-38)58-43(45)51)22-44(52,59-34)29(8)39(49)28(7)40-35(53-10)16-13-15-23(2)17-25(4)31(46)20-32(47)26(5)18-24(3)19-36(54-11)42(50)57-40/h12-16,18-19,25-32,34-35,37-41,46-47,49,52H,17,20-22H2,1-11H3,(H2,45,51)/b14-12+,16-13+,23-15+,24-18+,36-19-/t25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,37-,38-,39-,40-,41+,44-/m1/s1
• InChIKey: MDQYVVDLSQTGDB-HPOUCDTRSA-N
• XLogP: 4.56
• TPSA: 222.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.03
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate?

The IUPAC name of [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate (CID 174246908) is [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate.

What is the SMILES notation for [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate?

The canonical SMILES for [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate is C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@@H]2CC(=O)[C@@H](OC(N)=O)[C@H](C)O2)[C@@H]1C.

What is the InChIKey of [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate?

The InChIKey is MDQYVVDLSQTGDB-HPOUCDTRSA-N. The full InChI is InChI=1S/C44H69NO14/c1-12-14-34-27(6)37(56-38-21-33(48)41(30(9)55-38)58-43(45)51)22-44(52,59-34)29(8)39(49)28(7)40-35(53-10)16-13-15-23(2)17-25(4)31(46)20-32(47)26(5)18-24(3)19-36(54-11)42(50)57-40/h12-16,18-19,25-32,34-35,37-41,46-47,49,52H,17,20-22H2,1-11H3,(H2,45,51)/b14-12+,16-13+,23-15+,24-18+,36-19-/t25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,37-,38-,39-,40-,41+,44-/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate?

[(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate has a molecular weight of 836.03 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate is sourced from PubChem (CID 174246908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).