Chinenoside VI

C44H70O19 — CID 73795895

IUPAC5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

SMILESCC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)C7C6(CCC(C7)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C

InChIInChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3

InChIKeyIYLGRZBRMFMEOH-UHFFFAOYSA-N

MW903.00 g/mol

LogP-1.40

Rot. Bonds8

About Chinenoside VI

Chinenoside VI (PubChem CID 73795895) has the molecular formula C44H70O19 and a molecular weight of 903.00 g/mol. Its IUPAC name is 5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.

Molecular Properties

Compound Name	Chinenoside VI
PubChem CID	73795895
Molecular Formula	C44H70O19
Molecular Weight	903.00 g/mol
Exact Mass	902.45
IUPAC Name	5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILES	CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)C7C6(CCC(C7)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C
InChI	InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
InChIKey	IYLGRZBRMFMEOH-UHFFFAOYSA-N
XLogP	-1.40
TPSA	293.00 Å²
H-Bond Donors	10
H-Bond Acceptors	19
Rotatable Bonds	8
Heavy Atoms	63
Complexity	1640

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Chinenoside VI?

The IUPAC name of Chinenoside VI (CID 73795895) is 5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.

What is the SMILES notation for Chinenoside VI?

The canonical SMILES for Chinenoside VI is CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)C7C6(CCC(C7)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C.

What is the InChIKey of Chinenoside VI?

The InChIKey is IYLGRZBRMFMEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3.

What are the key properties of Chinenoside VI?

Chinenoside VI has a molecular weight of 903.00 g/mol, XLogP of -1.40, 8 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Chinenoside VI is sourced from PubChem (CID 73795895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).