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

C30H52O3 — CID 131751573

IUPAC4,4,6a,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
SMILESCC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1
InChIInChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3
InChIKeyPVMLWBWORNCCPQ-UHFFFAOYSA-N
MW460.74 g/mol
LogP6.33
Rot. Bonds

About 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

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 (PubChem CID 131751573) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,6a,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
PubChem CID131751573
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name4,4,6a,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
SMILESCC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1
InChIInChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3
InChIKeyPVMLWBWORNCCPQ-UHFFFAOYSA-N
XLogP6.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(3S,6aR,6bS,8aR,14R,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 90657943
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,5S,6aR,6bS,8aR,12aS,14aR,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-3,5-diol
CID 90967012
(3R,6aR,6bS,7R,8aR,12aS,14aR,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-3,7-diol
CID 67927963
(3R,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 162931942
(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
(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
(4aR,6aR,6aR,6bR,8S,8aR,10S,12aR,14bR)-8,10-dihydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
CID 101277266
(4aR,6aR,6bR,10S,12aR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
CID 44625235
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1.
What is the InChIKey of 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?
The InChIKey is PVMLWBWORNCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 460.74 g/mol, XLogP of 6.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131751573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).