4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol

C30H50O — CID 162867825

IUPAC4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
SMILESCC1(C)CCC2(C)C=CC3(C)C4CCC5C(CCC(O)C5(C)C)C4(C)CCC3(C)C2C1
InChIInChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h15,17,20-24,31H,9-14,16,18-19H2,1-8H3
InChIKeyYVRGIJJHNMPITB-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.02
Rot. Bonds

About 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol

4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol (PubChem CID 162867825) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol.

Molecular Properties

Compound Name4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
PubChem CID162867825
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
SMILESCC1(C)CCC2(C)C=CC3(C)C4CCC5C(CCC(O)C5(C)C)C4(C)CCC3(C)C2C1
InChIInChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h15,17,20-24,31H,9-14,16,18-19H2,1-8H3
InChIKeyYVRGIJJHNMPITB-UHFFFAOYSA-N
XLogP8.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol with MolForge

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Related Compounds

(3S,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162949684
(4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one
CID 162890376
(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
(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid
CID 25060511
(3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
CID 163058468
(6aR,6aR,6bR,8aS,12aR,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-2,3-diol
CID 91269020
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(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
3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 163041952
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol
CID 131751573

Frequently Asked Questions

What is the IUPAC name of 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
The IUPAC name of 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol (CID 162867825) is 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol.
What is the SMILES notation for 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
The canonical SMILES for 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol is CC1(C)CCC2(C)C=CC3(C)C4CCC5C(CCC(O)C5(C)C)C4(C)CCC3(C)C2C1.
What is the InChIKey of 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
The InChIKey is YVRGIJJHNMPITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h15,17,20-24,31H,9-14,16,18-19H2,1-8H3.
What are the key properties of 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?
4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol has a molecular weight of 426.73 g/mol, XLogP of 8.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol is sourced from PubChem (CID 162867825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).