(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C37H50F3NO3 — CID 89252422

IUPAC(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(OC(F)(F)F)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H50F3NO3/c1-22(2)26-13-18-36(32(43)41-21-24-7-9-25(10-8-24)44-37(38,39)40)20-19-34(5)28(31(26)36)11-12-30-33(4)16-15-29(42)23(3)27(33)14-17-35(30,34)6/h7-10,26-31,42H,1,3,11-21H2,2,4-6H3,(H,41,43)/t26-,27-,28+,29-,30+,31+,33-,34+,35+,36-/m0/s1
InChIKeyOCUNROHPRSFOOR-JWIFNETASA-N
MW613.81 g/mol
LogP8.75
Rot. Bonds5

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 89252422) has the molecular formula C37H50F3NO3 and a molecular weight of 613.81 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
PubChem CID89252422
Molecular FormulaC37H50F3NO3
Molecular Weight613.81 g/mol
Exact Mass613.37
IUPAC Name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(OC(F)(F)F)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H50F3NO3/c1-22(2)26-13-18-36(32(43)41-21-24-7-9-25(10-8-24)44-37(38,39)40)20-19-34(5)28(31(26)36)11-12-30-33(4)16-15-29(42)23(3)27(33)14-17-35(30,34)6/h7-10,26-31,42H,1,3,11-21H2,2,4-6H3,(H,41,43)/t26-,27-,28+,29-,30+,31+,33-,34+,35+,36-/m0/s1
InChIKeyOCUNROHPRSFOOR-JWIFNETASA-N
XLogP8.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 89252422) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(OC(F)(F)F)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is OCUNROHPRSFOOR-JWIFNETASA-N. The full InChI is InChI=1S/C37H50F3NO3/c1-22(2)26-13-18-36(32(43)41-21-24-7-9-25(10-8-24)44-37(38,39)40)20-19-34(5)28(31(26)36)11-12-30-33(4)16-15-29(42)23(3)27(33)14-17-35(30,34)6/h7-10,26-31,42H,1,3,11-21H2,2,4-6H3,(H,41,43)/t26-,27-,28+,29-,30+,31+,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 613.81 g/mol, XLogP of 8.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 89252422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).