8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile

C29H43NO3 — CID 143880789

IUPAC8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile
SMILESCC1C(=O)C(C#N)CC2(C)C1CCC1(C)C3CCC4(CO)CCC(C)(C)CC4C3C(=O)CC21
InChIInChI=1S/C29H43NO3/c1-17-19-6-8-27(4)20-7-9-29(16-31)11-10-26(2,3)14-21(29)24(20)22(32)12-23(27)28(19,5)13-18(15-30)25(17)33/h17-21,23-24,31H,6-14,16H2,1-5H3
InChIKeySUYROAZHMVKCBW-UHFFFAOYSA-N
MW453.67 g/mol
LogP5.58
Rot. Bonds1

About 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile

8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile (PubChem CID 143880789) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile.

Molecular Properties

Compound Name8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile
PubChem CID143880789
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile
SMILESCC1C(=O)C(C#N)CC2(C)C1CCC1(C)C3CCC4(CO)CCC(C)(C)CC4C3C(=O)CC21
InChIInChI=1S/C29H43NO3/c1-17-19-6-8-27(4)20-7-9-29(16-31)11-10-26(2,3)14-21(29)24(20)22(32)12-23(27)28(19,5)13-18(15-30)25(17)33/h17-21,23-24,31H,6-14,16H2,1-5H3
InChIKeySUYROAZHMVKCBW-UHFFFAOYSA-N
XLogP5.58
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile with MolForge

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Related Compounds

11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
CID 143880604
8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 143880862
methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880661
(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028153
8a-ethenyl-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;ethane
CID 143880827
(1S,5R,14S,15R)-1,8,8,15,22,22-hexamethyl-5-[(2,2,2-trifluoroethylamino)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 162565855
N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide
CID 143880722
2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
CID 143880878
(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 138579879
2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane
CID 143880910
(E)-3-[1,4a,9,9-tetramethyl-2-(2-methylbut-3-en-2-yl)-11-methylidene-6a-(phenylsulfanylmethyl)-3,4,4b,5,6,7,8,10,10a,10b,12,12a-dodecahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
CID 163404040
(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 66710133

Frequently Asked Questions

What is the IUPAC name of 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile?
The IUPAC name of 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile (CID 143880789) is 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile.
What is the SMILES notation for 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile?
The canonical SMILES for 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile is CC1C(=O)C(C#N)CC2(C)C1CCC1(C)C3CCC4(CO)CCC(C)(C)CC4C3C(=O)CC21.
What is the InChIKey of 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile?
The InChIKey is SUYROAZHMVKCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3/c1-17-19-6-8-27(4)20-7-9-29(16-31)11-10-26(2,3)14-21(29)24(20)22(32)12-23(27)28(19,5)13-18(15-30)25(17)33/h17-21,23-24,31H,6-14,16H2,1-5H3.
What are the key properties of 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile?
8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile has a molecular weight of 453.67 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile is sourced from PubChem (CID 143880789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).