8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol

C30H48O3 — CID 162989738

IUPAC8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol
SMILESCC1(C)CC(O)C2(CO)C=CC3(C)C(C=CC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8-9,14-15,19-24,31-33H,10-13,16-18H2,1-7H3
InChIKeyTYPDTFOTKNLEJM-UHFFFAOYSA-N
MW456.71 g/mol
LogP5.74
Rot. Bonds1

About 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol (PubChem CID 162989738) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol.

Molecular Properties

Compound Name8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol
PubChem CID162989738
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol
SMILESCC1(C)CC(O)C2(CO)C=CC3(C)C(C=CC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8-9,14-15,19-24,31-33H,10-13,16-18H2,1-7H3
InChIKeyTYPDTFOTKNLEJM-UHFFFAOYSA-N
XLogP5.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol with MolForge

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Related Compounds

(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
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-3,5,10-triol
CID 162923441
(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
10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162861821
(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione
CID 170924427
(3R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902903
(3S,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902901
(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
(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate
CID 162936655
(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
(3R,4S,4aS,6aS,6bR,8R,8aR,14aS,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
CID 154831756

Frequently Asked Questions

What is the IUPAC name of 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol?
The IUPAC name of 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol (CID 162989738) is 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol.
What is the SMILES notation for 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol?
The canonical SMILES for 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol is CC1(C)CC(O)C2(CO)C=CC3(C)C(C=CC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol?
The InChIKey is TYPDTFOTKNLEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8-9,14-15,19-24,31-33H,10-13,16-18H2,1-7H3.
What are the key properties of 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol?
8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol has a molecular weight of 456.71 g/mol, XLogP of 5.74, 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,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol is sourced from PubChem (CID 162989738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).