[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate

C41H67NO11 — CID 131668613

About [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate

[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate (PubChem CID 131668613) has the molecular formula C41H67NO11 and a molecular weight of 749.98 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
• PubChem CID: 131668613
• Molecular Formula: C41H67NO11
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.47
• IUPAC Name: [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
• SMILES: CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C
• InChI: InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1
• InChIKey: HHQKNFDAEDTRJK-WLJINWSWSA-N
• XLogP: 6.04
• TPSA: 184.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?

The IUPAC name of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate (CID 131668613) is [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate.

What is the SMILES notation for [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?

The canonical SMILES for [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate is CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C.

What is the InChIKey of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?

The InChIKey is HHQKNFDAEDTRJK-WLJINWSWSA-N. The full InChI is InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1.

What are the key properties of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?

[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate has a molecular weight of 749.98 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,11R,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate is sourced from PubChem (CID 131668613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).