2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C47H80O17 — CID 3723270

About 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 3723270) has the molecular formula C47H80O17 and a molecular weight of 917.14 g/mol. Its IUPAC name is 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 3723270
• Molecular Formula: C47H80O17
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.54
• IUPAC Name: 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(CCC(O)C(C)(C)O)C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CC2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C
• InChI: InChI=1S/C47H80O17/c1-21(9-12-28(49)43(5,6)58)30-24(62-41-38(57)35(54)33(52)25(63-41)19-60-39-37(56)34(53)31(50)22(2)61-39)17-45(8)27-11-10-26-42(3,4)29(64-40-36(55)32(51)23(48)18-59-40)13-14-46(26)20-47(27,46)16-15-44(30,45)7/h21-41,48-58H,9-20H2,1-8H3
• InChIKey: NRZTWFMFVGVXEM-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 277.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 3723270) is 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is CC(CCC(O)C(C)(C)O)C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CC2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C.

What is the InChIKey of 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is NRZTWFMFVGVXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O17/c1-21(9-12-28(49)43(5,6)58)30-24(62-41-38(57)35(54)33(52)25(63-41)19-60-39-37(56)34(53)31(50)22(2)61-39)17-45(8)27-11-10-26-42(3,4)29(64-40-36(55)32(51)23(48)18-59-40)13-14-46(26)20-47(27,46)16-15-44(30,45)7/h21-41,48-58H,9-20H2,1-8H3.

What are the key properties of 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 917.14 g/mol, XLogP of 0.44, 12 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 3723270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).