(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

C32H58O4 — CID 143880885

IUPAC(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
SMILESCC.CC1(C)CCC2(CO)CC[C@@]3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC(O)C3(O)C2C1
InChIInChI=1S/C30H52O4.C2H6/c1-24(2)12-14-29(18-31)15-13-28(7)27(6)11-8-19-25(3,4)22(32)9-10-26(19,5)20(27)16-23(33)30(28,34)21(29)17-24;1-2/h19-23,31-34H,8-18H2,1-7H3;1-2H3/t19?,20?,21?,22?,23?,26?,27?,28-,29?,30?;/m0./s1
InChIKeyLHKWKDQZMUMFDZ-RSXYAFGFSA-N
MW506.81 g/mol
LogP6.33
Rot. Bonds1

About (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

(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 (PubChem CID 143880885) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143880885
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Name(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
SMILESCC.CC1(C)CCC2(CO)CC[C@@]3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC(O)C3(O)C2C1
InChIInChI=1S/C30H52O4.C2H6/c1-24(2)12-14-29(18-31)15-13-28(7)27(6)11-8-19-25(3,4)22(32)9-10-26(19,5)20(27)16-23(33)30(28,34)21(29)17-24;1-2/h19-23,31-34H,8-18H2,1-7H3;1-2H3/t19?,20?,21?,22?,23?,26?,27?,28-,29?,30?;/m0./s1
InChIKeyLHKWKDQZMUMFDZ-RSXYAFGFSA-N
XLogP6.33
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 5319977
10,14,14a-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid
CID 162944423
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
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 123681886
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC1(C)CCC2(CO)CC[C@@]3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC(O)C3(O)C2C1.
What is the InChIKey of (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?
The InChIKey is LHKWKDQZMUMFDZ-RSXYAFGFSA-N. The full InChI is InChI=1S/C30H52O4.C2H6/c1-24(2)12-14-29(18-31)15-13-28(7)27(6)11-8-19-25(3,4)22(32)9-10-26(19,5)20(27)16-23(33)30(28,34)21(29)17-24;1-2/h19-23,31-34H,8-18H2,1-7H3;1-2H3/t19?,20?,21?,22?,23?,26?,27?,28-,29?,30?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 506.81 g/mol, XLogP of 6.33, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143880885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).