3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione

C28H38O4 — CID 73105600

IUPAC3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESCC1=C(O)C(=O)C=C2C1=CC(O)C1C2(C)CCC2(C)C3CC(C)C(=O)CC3(C)CCC12C
InChIInChI=1S/C28H38O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,20,22,24,30,32H,7-11,14H2,1-6H3
InChIKeyHVRSOVWJUJGHSI-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.47
Rot. Bonds

About 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione

3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (PubChem CID 73105600) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione.

Molecular Properties

Compound Name3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
PubChem CID73105600
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESCC1=C(O)C(=O)C=C2C1=CC(O)C1C2(C)CCC2(C)C3CC(C)C(=O)CC3(C)CCC12C
InChIInChI=1S/C28H38O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,20,22,24,30,32H,7-11,14H2,1-6H3
InChIKeyHVRSOVWJUJGHSI-UHFFFAOYSA-N
XLogP5.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
CID 158437257
(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
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
(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
3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
CID 145301037
(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
1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea
CID 155427286
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122
(1S,11R,14S,15S,18S,21S)-N-(1,3-dihydroxypropan-2-yl)-7-hydroxy-1,6,11,14,18,21-hexamethyl-8-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
CID 145301050
(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
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

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The IUPAC name of 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (CID 73105600) is 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione.
What is the SMILES notation for 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The canonical SMILES for 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is CC1=C(O)C(=O)C=C2C1=CC(O)C1C2(C)CCC2(C)C3CC(C)C(=O)CC3(C)CCC12C.
What is the InChIKey of 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The InChIKey is HVRSOVWJUJGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,20,22,24,30,32H,7-11,14H2,1-6H3.
What are the key properties of 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione has a molecular weight of 438.61 g/mol, XLogP of 5.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is sourced from PubChem (CID 73105600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).