10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C34H54O6 — CID 155378531

IUPAC10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(OC5OCC(O)CC5O)CCC34C)C2C1
InChIInChI=1S/C34H54O6/c1-30(2)15-16-34(29(37)38)14-9-22-21(23(34)18-30)7-8-26-32(22,5)12-10-25-31(3,4)27(11-13-33(25,26)6)40-28-24(36)17-20(35)19-39-28/h7,20,22-28,35-36H,8-19H2,1-6H3,(H,37,38)
InChIKeyKIYAPZADJAPJKH-UHFFFAOYSA-N
MW558.80 g/mol
LogP6.34
Rot. Bonds3

About 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 155378531) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID155378531
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(OC5OCC(O)CC5O)CCC34C)C2C1
InChIInChI=1S/C34H54O6/c1-30(2)15-16-34(29(37)38)14-9-22-21(23(34)18-30)7-8-26-32(22,5)12-10-25-31(3,4)27(11-13-33(25,26)6)40-28-24(36)17-20(35)19-39-28/h7,20,22-28,35-36H,8-19H2,1-6H3,(H,37,38)
InChIKeyKIYAPZADJAPJKH-UHFFFAOYSA-N
XLogP6.34
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

(4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 71488881
(4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 139407039
(4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162881977
9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 169213670
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162931057
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 170619976
10-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162830414
6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
CID 162824231
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
(2S,3S,4S,5R,6R)-6-[[(3R,6aR,6bS,8aS,12aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 131676211
1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 15625539
(4aS,6aR,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162990521

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 155378531) is 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(OC5OCC(O)CC5O)CCC34C)C2C1.
What is the InChIKey of 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is KIYAPZADJAPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O6/c1-30(2)15-16-34(29(37)38)14-9-22-21(23(34)18-30)7-8-26-32(22,5)12-10-25-31(3,4)27(11-13-33(25,26)6)40-28-24(36)17-20(35)19-39-28/h7,20,22-28,35-36H,8-19H2,1-6H3,(H,37,38).
What are the key properties of 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 558.80 g/mol, XLogP of 6.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 155378531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).