2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

C49H78O18 — CID 72955984

About 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 72955984) has the molecular formula C49H78O18 and a molecular weight of 955.14 g/mol. Its IUPAC name is 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 72955984
• Molecular Formula: C49H78O18
• Molecular Weight: 955.14 g/mol
• Exact Mass: 954.52
• IUPAC Name: 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• SMILES: COC1CC(OC2CCC3(CO)C(=CCC4C3CCC3(C)C5C6COC5(C)OC43O6)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1
• InChI: InChI=1S/C49H78O18/c1-23-38(51)43(56-10)39(52)45(61-23)65-42-26(4)60-37(20-33(42)55-9)64-41-25(3)59-36(19-32(41)54-8)63-40-24(2)58-35(18-31(40)53-7)62-28-13-16-48(22-50)27(17-28)11-12-30-29(48)14-15-46(5)44-34-21-57-47(44,6)67-49(30,46)66-34/h11,23-26,28-45,50-52H,12-22H2,1-10H3
• InChIKey: SNUBIVZKYHOLNM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 199.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.14
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (CID 72955984) is 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol is COC1CC(OC2CCC3(CO)C(=CCC4C3CCC3(C)C5C6COC5(C)OC43O6)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1.

What is the InChIKey of 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is SNUBIVZKYHOLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78O18/c1-23-38(51)43(56-10)39(52)45(61-23)65-42-26(4)60-37(20-33(42)55-9)64-41-25(3)59-36(19-32(41)54-8)63-40-24(2)58-35(18-31(40)53-7)62-28-13-16-48(22-50)27(17-28)11-12-30-29(48)14-15-46(5)44-34-21-57-47(44,6)67-49(30,46)66-34/h11,23-26,28-45,50-52H,12-22H2,1-10H3.

What are the key properties of 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 955.14 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 72955984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).