[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

C38H62N2O3 — CID 77445767

IUPAC[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4=C(C(C)C)CCC4(C(=O)CN4CCN(C)CC4)CCC23C)C1(C)C
InChIInChI=1S/C38H62N2O3/c1-25(2)27-12-17-38(31(42)24-40-22-20-39(9)21-23-40)19-18-36(7)28(33(27)38)10-11-30-35(6)15-14-32(43-26(3)41)34(4,5)29(35)13-16-37(30,36)8/h25,28-30,32H,10-24H2,1-9H3
InChIKeyCPAFGGPRHRCRRS-UHFFFAOYSA-N
MW594.93 g/mol
LogP7.54
Rot. Bonds5

About [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 77445767) has the molecular formula C38H62N2O3 and a molecular weight of 594.93 g/mol. Its IUPAC name is [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID77445767
Molecular FormulaC38H62N2O3
Molecular Weight594.93 g/mol
Exact Mass594.48
IUPAC Name[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4=C(C(C)C)CCC4(C(=O)CN4CCN(C)CC4)CCC23C)C1(C)C
InChIInChI=1S/C38H62N2O3/c1-25(2)27-12-17-38(31(42)24-40-22-20-39(9)21-23-40)19-18-36(7)28(33(27)38)10-11-30-35(6)15-14-32(43-26(3)41)34(4,5)29(35)13-16-37(30,36)8/h25,28-30,32H,10-24H2,1-9H3
InChIKeyCPAFGGPRHRCRRS-UHFFFAOYSA-N
XLogP7.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(3aS,5aR,7aR,9S,11aR,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 163472258
[(3aR,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70994239
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064
[(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 145155456
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58206611
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 139355311
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2-pyrrolidin-1-ylethoxycarbonylamino)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206415
[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 142285470
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-[2-(pyridin-2-ylmethylamino)acetyl]-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71514545
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[3-(4-methoxyphenyl)propanoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206802
2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
CID 91276936
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70995193

Frequently Asked Questions

What is the IUPAC name of [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 77445767) is [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4=C(C(C)C)CCC4(C(=O)CN4CCN(C)CC4)CCC23C)C1(C)C.
What is the InChIKey of [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is CPAFGGPRHRCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O3/c1-25(2)27-12-17-38(31(42)24-40-22-20-39(9)21-23-40)19-18-36(7)28(33(27)38)10-11-30-35(6)15-14-32(43-26(3)41)34(4,5)29(35)13-16-37(30,36)8/h25,28-30,32H,10-24H2,1-9H3.
What are the key properties of [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 594.93 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 77445767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).