[1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate

C39H62N2O6S — CID 71079441

About [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate

[1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate (PubChem CID 71079441) has the molecular formula C39H62N2O6S and a molecular weight of 687.00 g/mol. Its IUPAC name is [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate
• PubChem CID: 71079441
• Molecular Formula: C39H62N2O6S
• Molecular Weight: 687.00 g/mol
• Exact Mass: 686.43
• IUPAC Name: [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate
• SMILES: CC(=O)OC(C(=O)N1CCN(S(C)(=O)=O)CC1)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C39H62N2O6S/c1-24(2)31-28(43)23-39(33(47-26(4)42)34(44)40-19-21-41(22-20-40)48(10,45)46)18-17-37(8)27(32(31)39)11-12-30-36(7)15-13-25(3)35(5,6)29(36)14-16-38(30,37)9/h24-25,27,29-30,33H,11-23H2,1-10H3/t25-,27+,29-,30+,33?,36-,37+,38+,39+/m0/s1
• InChIKey: QTDWPARVLQPHGL-GQGNTGHNSA-N
• XLogP: 6.64
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.00
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate?

The IUPAC name of [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate (CID 71079441) is [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate.

What is the SMILES notation for [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate?

The canonical SMILES for [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate is CC(=O)OC(C(=O)N1CCN(S(C)(=O)=O)CC1)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate?

The InChIKey is QTDWPARVLQPHGL-GQGNTGHNSA-N. The full InChI is InChI=1S/C39H62N2O6S/c1-24(2)31-28(43)23-39(33(47-26(4)42)34(44)40-19-21-41(22-20-40)48(10,45)46)18-17-37(8)27(32(31)39)11-12-30-36(7)15-13-25(3)35(5,6)29(36)14-16-38(30,37)9/h24-25,27,29-30,33H,11-23H2,1-10H3/t25-,27+,29-,30+,33?,36-,37+,38+,39+/m0/s1.

What are the key properties of [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate?

[1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate has a molecular weight of 687.00 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-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]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 71079441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).