11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol

C29H50O2 — CID 162953157

IUPAC11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
SMILESCC1C(O)CCC2(C)C1CCC1C2CCC2(C)C3CC(C)(CO)CCC3(C)CCC12C
InChIInChI=1S/C29H50O2/c1-19-20-7-8-22-21(27(20,4)11-10-23(19)31)9-12-29(6)24-17-25(2,18-30)13-14-26(24,3)15-16-28(22,29)5/h19-24,30-31H,7-18H2,1-6H3
InChIKeyPJLARGKEYKAXIH-UHFFFAOYSA-N
MW430.72 g/mol
LogP6.83
Rot. Bonds1

About 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol

11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol (PubChem CID 162953157) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol.

Molecular Properties

Compound Name11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
PubChem CID162953157
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
SMILESCC1C(O)CCC2(C)C1CCC1C2CCC2(C)C3CC(C)(CO)CCC3(C)CCC12C
InChIInChI=1S/C29H50O2/c1-19-20-7-8-22-21(27(20,4)11-10-23(19)31)9-12-29(6)24-17-25(2,18-30)13-14-26(24,3)15-16-28(22,29)5/h19-24,30-31H,7-18H2,1-6H3
InChIKeyPJLARGKEYKAXIH-UHFFFAOYSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol with MolForge

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Related Compounds

(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 126542425
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
(3aS,5aR,5bR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(2S)-2-methyloxiran-2-yl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 89225011
(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162870958
11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
CID 162860302
(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol
CID 163521963
(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
CID 162924434
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol
CID 143760767
(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane
CID 142985276
2-[(3R,4S,5S,8S,9S,10S,13R,14S,16R)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 171148461

Frequently Asked Questions

What is the IUPAC name of 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?
The IUPAC name of 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol (CID 162953157) is 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol.
What is the SMILES notation for 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?
The canonical SMILES for 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol is CC1C(O)CCC2(C)C1CCC1C2CCC2(C)C3CC(C)(CO)CCC3(C)CCC12C.
What is the InChIKey of 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?
The InChIKey is PJLARGKEYKAXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-19-20-7-8-22-21(27(20,4)11-10-23(19)31)9-12-29(6)24-17-25(2,18-30)13-14-26(24,3)15-16-28(22,29)5/h19-24,30-31H,7-18H2,1-6H3.
What are the key properties of 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?
11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol has a molecular weight of 430.72 g/mol, XLogP of 6.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol is sourced from PubChem (CID 162953157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).