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

C38H54F3NO3 — CID 89386484

IUPAC(1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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)C1CCC2(C(=O)NCc3cccc(OC(F)(F)F)c3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12
InChIInChI=1S/C38H54F3NO3/c1-23(2)26-13-18-37(32(44)42-22-24-9-8-10-25(21-24)45-38(39,40)41)20-19-35(6)27(31(26)37)11-12-29-34(5)16-15-30(43)33(3,4)28(34)14-17-36(29,35)7/h8-10,21,26-31,43H,1,11-20,22H2,2-7H3,(H,42,44)/t26?,27-,28+,29?,30+,31?,34+,35-,36-,37?/m1/s1
InChIKeyBIVPUPYYEMSZQS-FLXYZCHYSA-N
MW629.85 g/mol
LogP9.22
Rot. Bonds5

About (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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 89386484) has the molecular formula C38H54F3NO3 and a molecular weight of 629.85 g/mol. Its IUPAC name is (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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 CID89386484
Molecular FormulaC38H54F3NO3
Molecular Weight629.85 g/mol
Exact Mass629.41
IUPAC Name(1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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)C1CCC2(C(=O)NCc3cccc(OC(F)(F)F)c3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12
InChIInChI=1S/C38H54F3NO3/c1-23(2)26-13-18-37(32(44)42-22-24-9-8-10-25(21-24)45-38(39,40)41)20-19-35(6)27(31(26)37)11-12-29-34(5)16-15-30(43)33(3,4)28(34)14-17-36(29,35)7/h8-10,21,26-31,43H,1,11-20,22H2,2-7H3,(H,42,44)/t26?,27-,28+,29?,30+,31?,34+,35-,36-,37?/m1/s1
InChIKeyBIVPUPYYEMSZQS-FLXYZCHYSA-N
XLogP9.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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 89386484) is (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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)C1CCC2(C(=O)NCc3cccc(OC(F)(F)F)c3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12.
What is the InChIKey of (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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 BIVPUPYYEMSZQS-FLXYZCHYSA-N. The full InChI is InChI=1S/C38H54F3NO3/c1-23(2)26-13-18-37(32(44)42-22-24-9-8-10-25(21-24)45-38(39,40)41)20-19-35(6)27(31(26)37)11-12-29-34(5)16-15-30(43)33(3,4)28(34)14-17-36(29,35)7/h8-10,21,26-31,43H,1,11-20,22H2,2-7H3,(H,42,44)/t26?,27-,28+,29?,30+,31?,34+,35-,36-,37?/m1/s1.
What are the key properties of (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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 629.85 g/mol, XLogP of 9.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(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 89386484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).