10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile

C29H37NO2 — CID 123626374

IUPAC10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
SMILESC=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C#N)CCC3(C)CCC12C
InChIInChI=1S/C29H37NO2/c1-18-19-7-8-22-27(4,20(19)15-21(31)24(18)32)12-14-29(6)23-16-25(2,17-30)9-10-26(23,3)11-13-28(22,29)5/h7-8,15,23,31-32H,1,9-14,16H2,2-6H3
InChIKeyRWUAJKSWBXQRQP-UHFFFAOYSA-N
MW431.62 g/mol
LogP5.42
Rot. Bonds

About 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile

10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile (PubChem CID 123626374) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile.

Molecular Properties

Compound Name10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
PubChem CID123626374
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
SMILESC=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C#N)CCC3(C)CCC12C
InChIInChI=1S/C29H37NO2/c1-18-19-7-8-22-27(4,20(19)15-21(31)24(18)32)12-14-29(6)23-16-25(2,17-30)9-10-26(23,3)11-13-28(22,29)5/h7-8,15,23,31-32H,1,9-14,16H2,2-6H3
InChIKeyRWUAJKSWBXQRQP-UHFFFAOYSA-N
XLogP5.42
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N,2,4a,6a,6a,14a-hexamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91190512
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
CID 123960568
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
CID 123240568
benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 90904145
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91160920
(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
CID 146609981
[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate
CID 129067331
(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane
CID 143767435
diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145435960
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 10411574
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-8-[(1S)-1-hydroxyethyl]-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 162934494
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195

Frequently Asked Questions

What is the IUPAC name of 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
The IUPAC name of 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile (CID 123626374) is 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile.
What is the SMILES notation for 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
The canonical SMILES for 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile is C=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C#N)CCC3(C)CCC12C.
What is the InChIKey of 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
The InChIKey is RWUAJKSWBXQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO2/c1-18-19-7-8-22-27(4,20(19)15-21(31)24(18)32)12-14-29(6)23-16-25(2,17-30)9-10-26(23,3)11-13-28(22,29)5/h7-8,15,23,31-32H,1,9-14,16H2,2-6H3.
What are the key properties of 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile has a molecular weight of 431.62 g/mol, XLogP of 5.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile is sourced from PubChem (CID 123626374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).