N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide

C36H59N3O2 — CID 67068762

IUPACN-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)N6CCN(C)CC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C36H59N3O2/c1-23(2)29-25(40)22-33(5)16-17-34(6)24(30(29)33)10-11-27-35(34,7)15-12-26-32(3,4)14-13-28(36(26,27)8)37-31(41)39-20-18-38(9)19-21-39/h23-24,26-28H,10-22H2,1-9H3,(H,37,41)/t24-,26+,27+,28?,33+,34-,35-,36+/m1/s1
InChIKeyPLZOOSOTJFZAJK-VVMJRKAYSA-N
MW565.89 g/mol
LogP7.31
Rot. Bonds2

About N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide

N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 67068762) has the molecular formula C36H59N3O2 and a molecular weight of 565.89 g/mol. Its IUPAC name is N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide
PubChem CID67068762
Molecular FormulaC36H59N3O2
Molecular Weight565.89 g/mol
Exact Mass565.46
IUPAC NameN-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)N6CCN(C)CC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C36H59N3O2/c1-23(2)29-25(40)22-33(5)16-17-34(6)24(30(29)33)10-11-27-35(34,7)15-12-26-32(3,4)14-13-28(36(26,27)8)37-31(41)39-20-18-38(9)19-21-39/h23-24,26-28H,10-22H2,1-9H3,(H,37,41)/t24-,26+,27+,28?,33+,34-,35-,36+/m1/s1
InChIKeyPLZOOSOTJFZAJK-VVMJRKAYSA-N
XLogP7.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.89
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide (CID 67068762) is N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)N6CCN(C)CC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is PLZOOSOTJFZAJK-VVMJRKAYSA-N. The full InChI is InChI=1S/C36H59N3O2/c1-23(2)29-25(40)22-33(5)16-17-34(6)24(30(29)33)10-11-27-35(34,7)15-12-26-32(3,4)14-13-28(36(26,27)8)37-31(41)39-20-18-38(9)19-21-39/h23-24,26-28H,10-22H2,1-9H3,(H,37,41)/t24-,26+,27+,28?,33+,34-,35-,36+/m1/s1.
What are the key properties of N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide?
N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 565.89 g/mol, XLogP of 7.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 67068762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).