N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide

C35H53N3O3 — CID 67050174

IUPACN-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)c6cnn(C)c6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C35H53N3O3/c1-21(2)27-24(39)18-31(5)14-16-33(7)23(28(27)31)10-11-26-32(6)15-17-35(41,37-29(40)22-19-36-38(9)20-22)30(3,4)25(32)12-13-34(26,33)8/h19-21,23,25-26,41H,10-18H2,1-9H3,(H,37,40)/t23-,25+,26-,31+,32+,33-,34-,35+/m1/s1
InChIKeyYYPSSZMSZNZOLN-XSXHDINESA-N
MW563.83 g/mol
LogP6.84
Rot. Bonds3

About N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide

N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 67050174) has the molecular formula C35H53N3O3 and a molecular weight of 563.83 g/mol. Its IUPAC name is N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide
PubChem CID67050174
Molecular FormulaC35H53N3O3
Molecular Weight563.83 g/mol
Exact Mass563.41
IUPAC NameN-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)c6cnn(C)c6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C35H53N3O3/c1-21(2)27-24(39)18-31(5)14-16-33(7)23(28(27)31)10-11-26-32(6)15-17-35(41,37-29(40)22-19-36-38(9)20-22)30(3,4)25(32)12-13-34(26,33)8/h19-21,23,25-26,41H,10-18H2,1-9H3,(H,37,40)/t23-,25+,26-,31+,32+,33-,34-,35+/m1/s1
InChIKeyYYPSSZMSZNZOLN-XSXHDINESA-N
XLogP6.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide (CID 67050174) is N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)c6cnn(C)c6)C(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,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is YYPSSZMSZNZOLN-XSXHDINESA-N. The full InChI is InChI=1S/C35H53N3O3/c1-21(2)27-24(39)18-31(5)14-16-33(7)23(28(27)31)10-11-26-32(6)15-17-35(41,37-29(40)22-19-36-38(9)20-22)30(3,4)25(32)12-13-34(26,33)8/h19-21,23,25-26,41H,10-18H2,1-9H3,(H,37,40)/t23-,25+,26-,31+,32+,33-,34-,35+/m1/s1.
What are the key properties of N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide?
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 563.83 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 67050174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).