10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid

C30H50O3 — CID 596679

IUPAC10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid
SMILESCC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C(=O)O)CCC12C
InChIInChI=1S/C30H50O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19-23,31H,8-18H2,1-7H3,(H,32,33)
InChIKeySWXBCXVNBGHVGG-UHFFFAOYSA-N
MW458.73 g/mol
LogP7.31
Rot. Bonds1

About 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid

10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 596679) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID596679
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid
SMILESCC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C(=O)O)CCC12C
InChIInChI=1S/C30H50O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19-23,31H,8-18H2,1-7H3,(H,32,33)
InChIKeySWXBCXVNBGHVGG-UHFFFAOYSA-N
XLogP7.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
The IUPAC name of 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid (CID 596679) is 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
The canonical SMILES for 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid is CC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C(=O)O)CCC12C.
What is the InChIKey of 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
The InChIKey is SWXBCXVNBGHVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19-23,31H,8-18H2,1-7H3,(H,32,33).
What are the key properties of 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 458.73 g/mol, XLogP of 7.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 596679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).