8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid

C29H46O6 — CID 59752461

IUPAC8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid
SMILESCC1CC(C(=O)O)C2CCC3(C)C(=CCC4C3CC(O)C3C(C)(CO)C(O)C(O)CC43C)C2C1C
InChIInChI=1S/C29H46O6/c1-14-10-17(26(34)35)16-8-9-27(3)19(23(16)15(14)2)7-6-18-20(27)11-21(31)24-28(18,4)12-22(32)25(33)29(24,5)13-30/h7,14-18,20-25,30-33H,6,8-13H2,1-5H3,(H,34,35)
InChIKeyGXBJBXQDTCGMPO-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.47
Rot. Bonds2

About 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid

8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid (PubChem CID 59752461) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

Compound Name8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid
PubChem CID59752461
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid
SMILESCC1CC(C(=O)O)C2CCC3(C)C(=CCC4C3CC(O)C3C(C)(CO)C(O)C(O)CC43C)C2C1C
InChIInChI=1S/C29H46O6/c1-14-10-17(26(34)35)16-8-9-27(3)19(23(16)15(14)2)7-6-18-20(27)11-21(31)24-28(18,4)12-22(32)25(33)29(24,5)13-30/h7,14-18,20-25,30-33H,6,8-13H2,1-5H3,(H,34,35)
InChIKeyGXBJBXQDTCGMPO-UHFFFAOYSA-N
XLogP3.47
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid?
The IUPAC name of 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid (CID 59752461) is 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid.
What is the SMILES notation for 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid?
The canonical SMILES for 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid is CC1CC(C(=O)O)C2CCC3(C)C(=CCC4C3CC(O)C3C(C)(CO)C(O)C(O)CC43C)C2C1C.
What is the InChIKey of 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid?
The InChIKey is GXBJBXQDTCGMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6/c1-14-10-17(26(34)35)16-8-9-27(3)19(23(16)15(14)2)7-6-18-20(27)11-21(31)24-28(18,4)12-22(32)25(33)29(24,5)13-30/h7,14-18,20-25,30-33H,6,8-13H2,1-5H3,(H,34,35).
What are the key properties of 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid?
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid has a molecular weight of 490.68 g/mol, XLogP of 3.47, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 59752461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).