[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol

C35H59NO6 — CID 145092703

IUPAC[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol
SMILESC.CC1CCCC2(C(=O)N(C)C)CCC3C(=CCC4C3(C)CCC3C(C)C(OC(=O)CC(O)C=O)CCC34C)C12.CO
InChIInChI=1S/C33H51NO5.CH4O.CH4/c1-20-8-7-14-33(30(38)34(5)6)17-12-25-23(29(20)33)9-10-27-31(3)16-13-26(39-28(37)18-22(36)19-35)21(2)24(31)11-15-32(25,27)4;1-2;/h9,19-22,24-27,29,36H,7-8,10-18H2,1-6H3;2H,1H3;1H4
InChIKeyHQTFUDQJSABQSI-UHFFFAOYSA-N
MW589.86 g/mol
LogP5.81
Rot. Bonds5

About [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol

[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol (PubChem CID 145092703) has the molecular formula C35H59NO6 and a molecular weight of 589.86 g/mol. Its IUPAC name is [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol.

Molecular Properties

Compound Name[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol
PubChem CID145092703
Molecular FormulaC35H59NO6
Molecular Weight589.86 g/mol
Exact Mass589.43
IUPAC Name[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol
SMILESC.CC1CCCC2(C(=O)N(C)C)CCC3C(=CCC4C3(C)CCC3C(C)C(OC(=O)CC(O)C=O)CCC34C)C12.CO
InChIInChI=1S/C33H51NO5.CH4O.CH4/c1-20-8-7-14-33(30(38)34(5)6)17-12-25-23(29(20)33)9-10-27-31(3)16-13-26(39-28(37)18-22(36)19-35)21(2)24(31)11-15-32(25,27)4;1-2;/h9,19-22,24-27,29,36H,7-8,10-18H2,1-6H3;2H,1H3;1H4
InChIKeyHQTFUDQJSABQSI-UHFFFAOYSA-N
XLogP5.81
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol with MolForge

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Related Compounds

4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-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-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
CID 145092666
(10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142492675
(14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane
CID 145052176
1,2,4a,8,8,10b-hexamethyl-7-(2-methylpropyl)-2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydro-1H-chrysene
CID 144611644
(1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol
CID 142319365
ethane;[(Z,2E)-2-ethylidenepent-3-enyl] (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate;methanol
CID 145196465
methyl 9-acetyloxy-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 142184876
[17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadec-11-enoate
CID 162908150
N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 126587654
[(3S,4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162972677
[(3S,4S,5S,9S,10R,13S,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162972676
(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 170228017

Frequently Asked Questions

What is the IUPAC name of [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol?
The IUPAC name of [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol (CID 145092703) is [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol.
What is the SMILES notation for [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol?
The canonical SMILES for [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol is C.CC1CCCC2(C(=O)N(C)C)CCC3C(=CCC4C3(C)CCC3C(C)C(OC(=O)CC(O)C=O)CCC34C)C12.CO.
What is the InChIKey of [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol?
The InChIKey is HQTFUDQJSABQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO5.CH4O.CH4/c1-20-8-7-14-33(30(38)34(5)6)17-12-25-23(29(20)33)9-10-27-31(3)16-13-26(39-28(37)18-22(36)19-35)21(2)24(31)11-15-32(25,27)4;1-2;/h9,19-22,24-27,29,36H,7-8,10-18H2,1-6H3;2H,1H3;1H4.
What are the key properties of [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol?
[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol has a molecular weight of 589.86 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol is sourced from PubChem (CID 145092703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).