5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid (PubChem CID 163001525) has the molecular formula C54H86O23 and a molecular weight of 1103.26 g/mol. Its IUPAC name is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name	5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
PubChem CID	163001525
Molecular Formula	C54H86O23
Molecular Weight	1103.26 g/mol
Exact Mass	1102.56
IUPAC Name	5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
SMILES	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(OC8OC(C)C(O)C(O)C8O)C7(C)CC(=O)C56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C54H86O23/c1-21-31(58)34(61)39(66)45(70-21)74-30-18-49(3,4)16-24-23-10-11-27-50(5)14-13-29(52(7,20-56)26(50)12-15-53(27,8)54(23,9)28(57)17-51(24,30)6)73-48-43(38(65)37(64)41(75-48)44(68)69)77-47-42(36(63)33(60)25(19-55)72-47)76-46-40(67)35(62)32(59)22(2)71-46/h10,21-22,24-27,29-43,45-48,55-56,58-67H,11-20H2,1-9H3,(H,68,69)
InChIKey	JBAKQRHHZYEMSD-UHFFFAOYSA-N
XLogP	-1.26
TPSA	370.97 Å²
H-Bond Donors	13
H-Bond Acceptors	22
Rotatable Bonds	11
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.26
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid (CID 163001525) is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid is CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(OC8OC(C)C(O)C(O)C8O)C7(C)CC(=O)C56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is JBAKQRHHZYEMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O23/c1-21-31(58)34(61)39(66)45(70-21)74-30-18-49(3,4)16-24-23-10-11-27-50(5)14-13-29(52(7,20-56)26(50)12-15-53(27,8)54(23,9)28(57)17-51(24,30)6)73-48-43(38(65)37(64)41(75-48)44(68)69)77-47-42(36(63)33(60)25(19-55)72-47)76-46-40(67)35(62)32(59)22(2)71-46/h10,21-22,24-27,29-43,45-48,55-56,58-67H,11-20H2,1-9H3,(H,68,69).

What are the key properties of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid?

Where does this data come from?

All data for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 163001525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).