[6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate

C44H71NO14 — CID 139587998

About [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate

[6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate (PubChem CID 139587998) has the molecular formula C44H71NO14 and a molecular weight of 838.04 g/mol. Its IUPAC name is [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate.

Molecular Properties

• Compound Name: [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate
• PubChem CID: 139587998
• Molecular Formula: C44H71NO14
• Molecular Weight: 838.04 g/mol
• Exact Mass: 837.49
• IUPAC Name: [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-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)CC(OC2CC(O)C(OC(N)=O)C(C)O2)[C@@H]1C
• InChI: InChI=1S/C44H71NO14/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/h12-16,18-19,25-35,37-41,46-49,52H,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+,33?,34-,35+,37?,38?,39-,40-,41?,44-/m1/s1
• InChIKey: NNJUTDASDBXCIX-MWANFJFHSA-N
• XLogP: 4.35
• TPSA: 225.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.04
LogP ≤ 5	4.35
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 [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate?

The IUPAC name of [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate (CID 139587998) is [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate.

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

The canonical SMILES for [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-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)CC(OC2CC(O)C(OC(N)=O)C(C)O2)[C@@H]1C.

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

The InChIKey is NNJUTDASDBXCIX-MWANFJFHSA-N. The full InChI is InChI=1S/C44H71NO14/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/h12-16,18-19,25-35,37-41,46-49,52H,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+,33?,34-,35+,37?,38?,39-,40-,41?,44-/m1/s1.

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

[6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate has a molecular weight of 838.04 g/mol, XLogP of 4.35, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-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-4-hydroxy-2-methyloxan-3-yl] carbamate is sourced from PubChem (CID 139587998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).