2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C48H80O16 — CID 85091940

About 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 85091940) has the molecular formula C48H80O16 and a molecular weight of 913.15 g/mol. Its IUPAC name is 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 85091940
• Molecular Formula: C48H80O16
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.54
• IUPAC Name: 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(=CCC(O)C(C)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(C)C(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CCC45CC35CCC12C)CO
• InChI: InChI=1S/C48H80O16/c1-22(19-49)9-10-27(50)23(2)26-13-15-46(8)30-12-11-29-44(5,6)31(14-16-47(29)21-48(30,47)18-17-45(26,46)7)63-42-39(58)36(55)40(25(4)61-42)64-43-38(57)35(54)33(52)28(62-43)20-59-41-37(56)34(53)32(51)24(3)60-41/h9,23-43,49-58H,10-21H2,1-8H3
• InChIKey: NEXOJELFRVHFMW-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 257.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 85091940) is 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is CC(=CCC(O)C(C)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(C)C(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CCC45CC35CCC12C)CO.

What is the InChIKey of 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is NEXOJELFRVHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80O16/c1-22(19-49)9-10-27(50)23(2)26-13-15-46(8)30-12-11-29-44(5,6)31(14-16-47(29)21-48(30,47)18-17-45(26,46)7)63-42-39(58)36(55)40(25(4)61-42)64-43-38(57)35(54)33(52)28(62-43)20-59-41-37(56)34(53)32(51)24(3)60-41/h9,23-43,49-58H,10-21H2,1-8H3.

What are the key properties of 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 913.15 g/mol, XLogP of 1.64, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[[15-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 85091940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).