1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C31H48O7 — CID 162963114

IUPAC1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCOC(=O)C1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3C(C(=O)O)(CCC(C)C3(C)O)CCC21C
InChIInChI=1S/C31H48O7/c1-18-9-14-30(24(34)35)16-15-27(3)19(23(30)29(18,5)37)7-8-20-26(2)12-11-22(33)31(17-32,25(36)38-6)21(26)10-13-28(20,27)4/h7,18,20-23,32-33,37H,8-17H2,1-6H3,(H,34,35)
InChIKeyNWMIYTWHUDFRPL-UHFFFAOYSA-N
MW532.72 g/mol
LogP4.33
Rot. Bonds3

About 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162963114) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID162963114
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCOC(=O)C1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3C(C(=O)O)(CCC(C)C3(C)O)CCC21C
InChIInChI=1S/C31H48O7/c1-18-9-14-30(24(34)35)16-15-27(3)19(23(30)29(18,5)37)7-8-20-26(2)12-11-22(33)31(17-32,25(36)38-6)21(26)10-13-28(20,27)4/h7,18,20-23,32-33,37H,8-17H2,1-6H3,(H,34,35)
InChIKeyNWMIYTWHUDFRPL-UHFFFAOYSA-N
XLogP4.33
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 93326870
(1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aS,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162954304
(3R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 91145344
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-methoxycarbonyl-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 23259299
3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 163010317
(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162860909
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 175569204
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162959313
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14055737
(1R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 138113891
(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 95223073
(1R,2S,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162916084

Frequently Asked Questions

What is the IUPAC name of 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162963114) is 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is COC(=O)C1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3C(C(=O)O)(CCC(C)C3(C)O)CCC21C.
What is the InChIKey of 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is NWMIYTWHUDFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O7/c1-18-9-14-30(24(34)35)16-15-27(3)19(23(30)29(18,5)37)7-8-20-26(2)12-11-22(33)31(17-32,25(36)38-6)21(26)10-13-28(20,27)4/h7,18,20-23,32-33,37H,8-17H2,1-6H3,(H,34,35).
What are the key properties of 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 532.72 g/mol, XLogP of 4.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).