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

C27H40O4 — CID 146182297

IUPAC10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
SMILESCC12CCC(C(=O)O)CC1C1=CC(=O)C3C(CCC4C(C)(C)C(O)CCC34C)C1CC2
InChIInChI=1S/C27H40O4/c1-25(2)21-6-5-17-16-8-11-26(3)10-7-15(24(30)31)13-19(26)18(16)14-20(28)23(17)27(21,4)12-9-22(25)29/h14-17,19,21-23,29H,5-13H2,1-4H3,(H,30,31)
InChIKeyGVTXADVTEZJYIT-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.24
Rot. Bonds1

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

10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid (PubChem CID 146182297) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
PubChem CID146182297
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
SMILESCC12CCC(C(=O)O)CC1C1=CC(=O)C3C(CCC4C(C)(C)C(O)CCC34C)C1CC2
InChIInChI=1S/C27H40O4/c1-25(2)21-6-5-17-16-8-11-26(3)10-7-15(24(30)31)13-19(26)18(16)14-20(28)23(17)27(21,4)12-9-22(25)29/h14-17,19,21-23,29H,5-13H2,1-4H3,(H,30,31)
InChIKeyGVTXADVTEZJYIT-UHFFFAOYSA-N
XLogP5.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 142321883
10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one
CID 123845107
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90069406
10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 154678096
(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
CID 167110171
(1S,6R,12S,16R,19S)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 5320337
10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
CID 142548311
methyl (2S)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 142168483
octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 10240396
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
CID 162895943
10-[(2-amino-2-oxoethyl)amino]-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 170133531
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The IUPAC name of 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid (CID 146182297) is 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid.
What is the SMILES notation for 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The canonical SMILES for 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid is CC12CCC(C(=O)O)CC1C1=CC(=O)C3C(CCC4C(C)(C)C(O)CCC34C)C1CC2.
What is the InChIKey of 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The InChIKey is GVTXADVTEZJYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-25(2)21-6-5-17-16-8-11-26(3)10-7-15(24(30)31)13-19(26)18(16)14-20(28)23(17)27(21,4)12-9-22(25)29/h14-17,19,21-23,29H,5-13H2,1-4H3,(H,30,31).
What are the key properties of 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid has a molecular weight of 428.61 g/mol, XLogP of 5.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid is sourced from PubChem (CID 146182297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).