4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H63F2N3O4 — CID 71598398

IUPAC4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(CNC(=O)C(F)(F)C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H63F2N3O4/c1-27(2)30-16-21-43(26-48-38(53)44(45,46)37(52)47-24-25-49(8)9)23-22-41(6)32(35(30)43)14-15-34-40(5)19-17-31(28-10-12-29(13-11-28)36(50)51)39(3,4)33(40)18-20-42(34,41)7/h10-13,17,30,32-35H,1,14-16,18-26H2,2-9H3,(H,47,52)(H,48,53)(H,50,51)/t30-,32+,33-,34+,35+,40-,41+,42+,43+/m0/s1
InChIKeyVTNQQWBMNMLIQJ-DFFFJNNBSA-N
MW736.00 g/mol
LogP8.47
Rot. Bonds10

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 71598398) has the molecular formula C44H63F2N3O4 and a molecular weight of 736.00 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID71598398
Molecular FormulaC44H63F2N3O4
Molecular Weight736.00 g/mol
Exact Mass735.48
IUPAC Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(CNC(=O)C(F)(F)C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H63F2N3O4/c1-27(2)30-16-21-43(26-48-38(53)44(45,46)37(52)47-24-25-49(8)9)23-22-41(6)32(35(30)43)14-15-34-40(5)19-17-31(28-10-12-29(13-11-28)36(50)51)39(3,4)33(40)18-20-42(34,41)7/h10-13,17,30,32-35H,1,14-16,18-26H2,2-9H3,(H,47,52)(H,48,53)(H,50,51)/t30-,32+,33-,34+,35+,40-,41+,42+,43+/m0/s1
InChIKeyVTNQQWBMNMLIQJ-DFFFJNNBSA-N
XLogP8.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.00
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 71598398) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)[C@@H]1CC[C@]2(CNC(=O)C(F)(F)C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is VTNQQWBMNMLIQJ-DFFFJNNBSA-N. The full InChI is InChI=1S/C44H63F2N3O4/c1-27(2)30-16-21-43(26-48-38(53)44(45,46)37(52)47-24-25-49(8)9)23-22-41(6)32(35(30)43)14-15-34-40(5)19-17-31(28-10-12-29(13-11-28)36(50)51)39(3,4)33(40)18-20-42(34,41)7/h10-13,17,30,32-35H,1,14-16,18-26H2,2-9H3,(H,47,52)(H,48,53)(H,50,51)/t30-,32+,33-,34+,35+,40-,41+,42+,43+/m0/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 736.00 g/mol, XLogP of 8.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-[2-(dimethylamino)ethylamino]-2,2-difluoro-3-oxopropanoyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 71598398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).