(2S)-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-methylpyrrolidine-2-carboxamide

C36H58N2O3 — CID 67050402

IUPAC(2S)-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-methylpyrrolidine-2-carboxamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)[C@@H]6CCCN6C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C36H58N2O3/c1-22(2)28-25(39)21-32(5)16-18-34(7)23(29(28)32)12-13-27-33(6)17-19-36(41,37-30(40)24-11-10-20-38(24)9)31(3,4)26(33)14-15-35(27,34)8/h22-24,26-27,41H,10-21H2,1-9H3,(H,37,40)/t23-,24+,26+,27-,32+,33+,34-,35-,36+/m1/s1
InChIKeyMPIPRDHODKKULV-BUSFKSNFSA-N
MW566.87 g/mol
LogP6.89
Rot. Bonds3

About (2S)-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-methylpyrrolidine-2-carboxamide

(2S)-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-methylpyrrolidine-2-carboxamide (PubChem CID 67050402) has the molecular formula C36H58N2O3 and a molecular weight of 566.87 g/mol. Its IUPAC name is (2S)-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-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-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-methylpyrrolidine-2-carboxamide
PubChem CID67050402
Molecular FormulaC36H58N2O3
Molecular Weight566.87 g/mol
Exact Mass566.44
IUPAC Name(2S)-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-methylpyrrolidine-2-carboxamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)[C@@H]6CCCN6C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C36H58N2O3/c1-22(2)28-25(39)21-32(5)16-18-34(7)23(29(28)32)12-13-27-33(6)17-19-36(41,37-30(40)24-11-10-20-38(24)9)31(3,4)26(33)14-15-35(27,34)8/h22-24,26-27,41H,10-21H2,1-9H3,(H,37,40)/t23-,24+,26+,27-,32+,33+,34-,35-,36+/m1/s1
InChIKeyMPIPRDHODKKULV-BUSFKSNFSA-N
XLogP6.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-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-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-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-methylpyrrolidine-2-carboxamide (CID 67050402) is (2S)-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-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-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-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-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-methylpyrrolidine-2-carboxamide is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)[C@@H]6CCCN6C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of (2S)-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-methylpyrrolidine-2-carboxamide?
The InChIKey is MPIPRDHODKKULV-BUSFKSNFSA-N. The full InChI is InChI=1S/C36H58N2O3/c1-22(2)28-25(39)21-32(5)16-18-34(7)23(29(28)32)12-13-27-33(6)17-19-36(41,37-30(40)24-11-10-20-38(24)9)31(3,4)26(33)14-15-35(27,34)8/h22-24,26-27,41H,10-21H2,1-9H3,(H,37,40)/t23-,24+,26+,27-,32+,33+,34-,35-,36+/m1/s1.
What are the key properties of (2S)-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-methylpyrrolidine-2-carboxamide?
(2S)-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-methylpyrrolidine-2-carboxamide has a molecular weight of 566.87 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67050402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).