[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate

C45H73NO14 — CID 102601976

About [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate

[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate (PubChem CID 102601976) has the molecular formula C45H73NO14 and a molecular weight of 852.07 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate
• PubChem CID: 102601976
• Molecular Formula: C45H73NO14
• Molecular Weight: 852.07 g/mol
• Exact Mass: 851.50
• IUPAC Name: [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate
• SMILES: C/C=C/[C@H]1O[C@@](O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C(O)C(C)C/C(C)=C/C=C/C2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C
• InChI: InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)/b15-13+,17-14+,23-16+,24-19+,35-20-/t25?,26?,27-,28?,29?,30?,31-,32-,33-,34?,36-,37+,38?,39?,40?,41?,42-,45-/m1/s1
• InChIKey: AQXXGIBOZQZSAT-BMJLWMOJSA-N
• XLogP: 4.59
• TPSA: 225.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.07
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
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 [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate?

The IUPAC name of [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate (CID 102601976) is [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate.

What is the SMILES notation for [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate?

The canonical SMILES for [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate is C/C=C/[C@H]1O[C@@](O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C(O)C(C)C/C(C)=C/C=C/C2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C.

What is the InChIKey of [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate?

The InChIKey is AQXXGIBOZQZSAT-BMJLWMOJSA-N. The full InChI is InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)/b15-13+,17-14+,23-16+,24-19+,35-20-/t25?,26?,27-,28?,29?,30?,31-,32-,33-,34?,36-,37+,38?,39?,40?,41?,42-,45-/m1/s1.

What are the key properties of [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate?

[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate has a molecular weight of 852.07 g/mol, XLogP of 4.59, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-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-4-hydroxy-2-methyloxan-3-yl] carbamate is sourced from PubChem (CID 102601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).