[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate

C37H64N2O3 — CID 123865314

IUPAC[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC(CC=O)(CCN5CCN(C)CC5)C(C(C)C(C)C)C4CCC23)C1C
InChIInChI=1S/C37H64N2O3/c1-25(2)26(3)34-29-9-10-33-35(6)15-13-32(42-28(5)41)27(4)30(35)11-14-36(33,7)31(29)12-16-37(34,18-24-40)17-19-39-22-20-38(8)21-23-39/h24-27,29-34H,9-23H2,1-8H3
InChIKeyHLLVYXMOXOEFKR-UHFFFAOYSA-N
MW584.93 g/mol
LogP7.33
Rot. Bonds8

About [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate

[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate (PubChem CID 123865314) has the molecular formula C37H64N2O3 and a molecular weight of 584.93 g/mol. Its IUPAC name is [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate.

Molecular Properties

Compound Name[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
PubChem CID123865314
Molecular FormulaC37H64N2O3
Molecular Weight584.93 g/mol
Exact Mass584.49
IUPAC Name[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC(CC=O)(CCN5CCN(C)CC5)C(C(C)C(C)C)C4CCC23)C1C
InChIInChI=1S/C37H64N2O3/c1-25(2)26(3)34-29-9-10-33-35(6)15-13-32(42-28(5)41)27(4)30(35)11-14-36(33,7)31(29)12-16-37(34,18-24-40)17-19-39-22-20-38(8)21-23-39/h24-27,29-34H,9-23H2,1-8H3
InChIKeyHLLVYXMOXOEFKR-UHFFFAOYSA-N
XLogP7.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate with MolForge

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Related Compounds

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
(3aS,5bS,8R,9S,11aS)-9-acetyloxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144852155
[5b,8,11a-trimethyl-3a-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-acetyl-2-methylcyclobutane-1-carboxylate
CID 145361769
(3a-carbonochloridoyl-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl) acetate
CID 134255227
[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 143549756
[5b,8,11a-trimethyl-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;prop-1-ene
CID 145237913
[(1R,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162950670
methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 15098703
[(3R,4S,5R)-4-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044282
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901

Frequently Asked Questions

What is the IUPAC name of [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate?
The IUPAC name of [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate (CID 123865314) is [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate.
What is the SMILES notation for [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate?
The canonical SMILES for [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC(CC=O)(CCN5CCN(C)CC5)C(C(C)C(C)C)C4CCC23)C1C.
What is the InChIKey of [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate?
The InChIKey is HLLVYXMOXOEFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O3/c1-25(2)26(3)34-29-9-10-33-35(6)15-13-32(42-28(5)41)27(4)30(35)11-14-36(33,7)31(29)12-16-37(34,18-24-40)17-19-39-22-20-38(8)21-23-39/h24-27,29-34H,9-23H2,1-8H3.
What are the key properties of [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate?
[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate has a molecular weight of 584.93 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate is sourced from PubChem (CID 123865314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).