9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione

C28H36O3 — CID 173013825

IUPAC9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
SMILESCC1=CC(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C
InChIInChI=1S/C28H36O3/c1-16-13-18(29)15-20-19(16)7-8-21-25(20,3)9-11-28(6)22-14-17(2)23(30)24(31)26(22,4)10-12-27(21,28)5/h7-8,13,15,17,22,24,31H,9-12,14H2,1-6H3
InChIKeyDBGUJDMJVXKVJX-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.51
Rot. Bonds

About 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione

9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione (PubChem CID 173013825) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione.

Molecular Properties

Compound Name9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
PubChem CID173013825
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
SMILESCC1=CC(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C
InChIInChI=1S/C28H36O3/c1-16-13-18(29)15-20-19(16)7-8-21-25(20,3)9-11-28(6)22-14-17(2)23(30)24(31)26(22,4)10-12-27(21,28)5/h7-8,13,15,17,22,24,31H,9-12,14H2,1-6H3
InChIKeyDBGUJDMJVXKVJX-UHFFFAOYSA-N
XLogP5.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide
CID 66778872
methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate
CID 163034322
(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 163642757
(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916
(6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;carbon dioxide
CID 158251012
(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
CID 154730575
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 138623383
(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 155427292
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
The IUPAC name of 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione (CID 173013825) is 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione.
What is the SMILES notation for 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
The canonical SMILES for 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione is CC1=CC(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C.
What is the InChIKey of 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
The InChIKey is DBGUJDMJVXKVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3/c1-16-13-18(29)15-20-19(16)7-8-21-25(20,3)9-11-28(6)22-14-17(2)23(30)24(31)26(22,4)10-12-27(21,28)5/h7-8,13,15,17,22,24,31H,9-12,14H2,1-6H3.
What are the key properties of 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione has a molecular weight of 420.59 g/mol, XLogP of 5.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione is sourced from PubChem (CID 173013825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).