(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C43H60N2O3 — CID 45484345

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ccc(C#CCN4CCOCC4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H60N2O3/c1-29(2)32-16-21-43(38(47)44-31-12-10-30(11-13-31)9-8-24-45-25-27-48-28-26-45)23-22-41(6)33(37(32)43)14-15-35-40(5)19-18-36(46)39(3,4)34(40)17-20-42(35,41)7/h10-13,32-35,37H,1,14-28H2,2-7H3,(H,44,47)/t32-,33+,34-,35+,37+,40-,41+,42+,43-/m0/s1
InChIKeyXJBRWWRXVNEETH-MLLZBLOUSA-N
MW652.96 g/mol
LogP8.54
Rot. Bonds4

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 45484345) has the molecular formula C43H60N2O3 and a molecular weight of 652.96 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID45484345
Molecular FormulaC43H60N2O3
Molecular Weight652.96 g/mol
Exact Mass652.46
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ccc(C#CCN4CCOCC4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H60N2O3/c1-29(2)32-16-21-43(38(47)44-31-12-10-30(11-13-31)9-8-24-45-25-27-48-28-26-45)23-22-41(6)33(37(32)43)14-15-35-40(5)19-18-36(46)39(3,4)34(40)17-20-42(35,41)7/h10-13,32-35,37H,1,14-28H2,2-7H3,(H,44,47)/t32-,33+,34-,35+,37+,40-,41+,42+,43-/m0/s1
InChIKeyXJBRWWRXVNEETH-MLLZBLOUSA-N
XLogP8.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 45484345) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ccc(C#CCN4CCOCC4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is XJBRWWRXVNEETH-MLLZBLOUSA-N. The full InChI is InChI=1S/C43H60N2O3/c1-29(2)32-16-21-43(38(47)44-31-12-10-30(11-13-31)9-8-24-45-25-27-48-28-26-45)23-22-41(6)33(37(32)43)14-15-35-40(5)19-18-36(46)39(3,4)34(40)17-20-42(35,41)7/h10-13,32-35,37H,1,14-28H2,2-7H3,(H,44,47)/t32-,33+,34-,35+,37+,40-,41+,42+,43-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 652.96 g/mol, XLogP of 8.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-N-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 45484345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).