[(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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

C46H71NO14 — CID 174246115

About [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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 174246115) has the molecular formula C46H71NO14 and a molecular weight of 862.07 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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: 174246115
• Molecular Formula: C46H71NO14
• Molecular Weight: 862.07 g/mol
• Exact Mass: 861.49
• IUPAC Name: [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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@@H](CC)C(=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/C46H71NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-32,34-35,37-38,40-43,50-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31+,32+,34-,35+,37-,38-,40-,41-,42-,43+,46-/m1/s1
• InChIKey: RJTUEITZASEKPM-IDGLRAFBSA-N
• XLogP: 5.40
• TPSA: 219.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.07
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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 174246115) is [(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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@@H](CC)C(=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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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 RJTUEITZASEKPM-IDGLRAFBSA-N. The full InChI is InChI=1S/C46H71NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-32,34-35,37-38,40-43,50-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31+,32+,34-,35+,37-,38-,40-,41-,42-,43+,46-/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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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 862.07 g/mol, XLogP of 5.40, 11 rotatable bonds, 4 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,11R,12R,13R,14E,16Z)-11-ethyl-12-hydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-10,18-dioxo-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 174246115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).