2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C48H70F3NO3 — CID 143669524

IUPAC2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=C(O)CC(C)(C)CC(=C)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2C4C(C(=C)C)CC[C@]4(CC(=O)NCc4ccc(C(F)(F)F)cc4)CC[C@]23C)C1(C)C
InChIInChI=1S/C48H70F3NO3/c1-30(2)35-18-23-47(28-40(54)52-29-33-12-14-34(15-13-33)48(49,50)51)25-24-45(10)36(41(35)47)16-17-38-44(9)21-20-39(43(7,8)37(44)19-22-46(38,45)11)55-32(4)27-42(5,6)26-31(3)53/h12-15,35-39,41,53H,1,3-4,16-29H2,2,5-11H3,(H,52,54)/t35?,36-,37?,38?,39+,41?,44+,45-,46-,47-/m1/s1
InChIKeyGVCMSVPRNJZLMK-MOEKMVJGSA-N
MW766.09 g/mol
LogP13.15
Rot. Bonds11

About 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 143669524) has the molecular formula C48H70F3NO3 and a molecular weight of 766.09 g/mol. Its IUPAC name is 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID143669524
Molecular FormulaC48H70F3NO3
Molecular Weight766.09 g/mol
Exact Mass765.53
IUPAC Name2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=C(O)CC(C)(C)CC(=C)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2C4C(C(=C)C)CC[C@]4(CC(=O)NCc4ccc(C(F)(F)F)cc4)CC[C@]23C)C1(C)C
InChIInChI=1S/C48H70F3NO3/c1-30(2)35-18-23-47(28-40(54)52-29-33-12-14-34(15-13-33)48(49,50)51)25-24-45(10)36(41(35)47)16-17-38-44(9)21-20-39(43(7,8)37(44)19-22-46(38,45)11)55-32(4)27-42(5,6)26-31(3)53/h12-15,35-39,41,53H,1,3-4,16-29H2,2,5-11H3,(H,52,54)/t35?,36-,37?,38?,39+,41?,44+,45-,46-,47-/m1/s1
InChIKeyGVCMSVPRNJZLMK-MOEKMVJGSA-N
XLogP13.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.09
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 143669524) is 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is C=C(O)CC(C)(C)CC(=C)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2C4C(C(=C)C)CC[C@]4(CC(=O)NCc4ccc(C(F)(F)F)cc4)CC[C@]23C)C1(C)C.
What is the InChIKey of 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is GVCMSVPRNJZLMK-MOEKMVJGSA-N. The full InChI is InChI=1S/C48H70F3NO3/c1-30(2)35-18-23-47(28-40(54)52-29-33-12-14-34(15-13-33)48(49,50)51)25-24-45(10)36(41(35)47)16-17-38-44(9)21-20-39(43(7,8)37(44)19-22-46(38,45)11)55-32(4)27-42(5,6)26-31(3)53/h12-15,35-39,41,53H,1,3-4,16-29H2,2,5-11H3,(H,52,54)/t35?,36-,37?,38?,39+,41?,44+,45-,46-,47-/m1/s1.
What are the key properties of 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 766.09 g/mol, XLogP of 13.15, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5aR,5bR,9S,11aR,13aR)-9-(6-hydroxy-4,4-dimethylhepta-1,6-dien-2-yl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 143669524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).