[18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

About [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

[18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate (PubChem CID 85184988) has the molecular formula C46H68O18 and a molecular weight of 909.03 g/mol. Its IUPAC name is [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate.

Molecular Properties

Compound Name	[18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
PubChem CID	85184988
Molecular Formula	C46H68O18
Molecular Weight	909.03 g/mol
Exact Mass	908.44
IUPAC Name	[18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
SMILES	CC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4CC(O)C5(O)CC(OC(=O)c6ccccc6)C(OC6OC(CO)C(O)C(O)C6O)CC5(C)C4CCC3(C)C1C2C
InChI	InChI=1S/C46H68O18/c1-20-19-58-46(16-27(20)60-41-38(54)36(52)34(50)30(17-47)62-41)21(2)33-26(64-46)13-25-23-12-32(49)45(57)15-29(59-40(56)22-8-6-5-7-9-22)28(14-44(45,4)24(23)10-11-43(25,33)3)61-42-39(55)37(53)35(51)31(18-48)63-42/h5-9,20-21,23-39,41-42,47-55,57H,10-19H2,1-4H3
InChIKey	JGLOKYSJOVRRGZ-UHFFFAOYSA-N
XLogP	-0.67
TPSA	283.98 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	8
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.03
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The IUPAC name of [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate (CID 85184988) is [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate.

What is the SMILES notation for [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The canonical SMILES for [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate is CC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4CC(O)C5(O)CC(OC(=O)c6ccccc6)C(OC6OC(CO)C(O)C(O)C6O)CC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The InChIKey is JGLOKYSJOVRRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68O18/c1-20-19-58-46(16-27(20)60-41-38(54)36(52)34(50)30(17-47)62-41)21(2)33-26(64-46)13-25-23-12-32(49)45(57)15-29(59-40(56)22-8-6-5-7-9-22)28(14-44(45,4)24(23)10-11-43(25,33)3)61-42-39(55)37(53)35(51)31(18-48)63-42/h5-9,20-21,23-39,41-42,47-55,57H,10-19H2,1-4H3.

What are the key properties of [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

[18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate has a molecular weight of 909.03 g/mol, XLogP of -0.67, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate is sourced from PubChem (CID 85184988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).