8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol

C31H54O3 — CID 143880698

IUPAC8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol
SMILESCC1(C)CCC2(CO)CCC3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC(O)C3(C)C2(C)C1
InChIInChI=1S/C31H54O3/c1-25(2)15-16-31(19-32)14-10-21-28(6)12-9-20-26(3,4)23(33)11-13-27(20,5)22(28)17-24(34)30(21,8)29(31,7)18-25/h20-24,32-34H,9-19H2,1-8H3
InChIKeyKCJDCQAJGHHKKG-UHFFFAOYSA-N
MW474.77 g/mol
LogP6.58
Rot. Bonds1

About 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol

8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol (PubChem CID 143880698) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol.

Molecular Properties

Compound Name8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol
PubChem CID143880698
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol
SMILESCC1(C)CCC2(CO)CCC3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC(O)C3(C)C2(C)C1
InChIInChI=1S/C31H54O3/c1-25(2)15-16-31(19-32)14-10-21-28(6)12-9-20-26(3,4)23(33)11-13-27(20,5)22(28)17-24(34)30(21,8)29(31,7)18-25/h20-24,32-34H,9-19H2,1-8H3
InChIKeyKCJDCQAJGHHKKG-UHFFFAOYSA-N
XLogP6.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol with MolForge

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Related Compounds

(6bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,13-triol;ethane
CID 143880885
(3S,4aR,6aS,6aR,6bS,8aR,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 11877456
(3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol
CID 143669156
1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 16639343
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 101289534
(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 25028111
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 10623858
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol
CID 162965475
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884

Frequently Asked Questions

What is the IUPAC name of 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol?
The IUPAC name of 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol (CID 143880698) is 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol.
What is the SMILES notation for 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol?
The canonical SMILES for 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol is CC1(C)CCC2(CO)CCC3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC(O)C3(C)C2(C)C1.
What is the InChIKey of 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol?
The InChIKey is KCJDCQAJGHHKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-25(2)15-16-31(19-32)14-10-21-28(6)12-9-20-26(3,4)23(33)11-13-27(20,5)22(28)17-24(34)30(21,8)29(31,7)18-25/h20-24,32-34H,9-19H2,1-8H3.
What are the key properties of 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol?
8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol has a molecular weight of 474.77 g/mol, XLogP of 6.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol is sourced from PubChem (CID 143880698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).