4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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

C44H62F2N2O3 — CID 71597439

IUPAC4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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(CNCCC(=O)N3CCC(F)(F)C3)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/C44H62F2N2O3/c1-28(2)31-14-20-43(26-47-24-17-36(49)48-25-23-44(45,46)27-48)22-21-41(6)33(37(31)43)12-13-35-40(5)18-15-32(29-8-10-30(11-9-29)38(50)51)39(3,4)34(40)16-19-42(35,41)7/h8-11,15,31,33-35,37,47H,1,12-14,16-27H2,2-7H3,(H,50,51)/t31-,33+,34-,35+,37+,40-,41+,42+,43+/m0/s1
InChIKeyBBEWZWXAYIZNIO-PQYYYUBBSA-N
MW704.99 g/mol
LogP9.88
Rot. Bonds8

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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 71597439) has the molecular formula C44H62F2N2O3 and a molecular weight of 704.99 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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 CID71597439
Molecular FormulaC44H62F2N2O3
Molecular Weight704.99 g/mol
Exact Mass704.47
IUPAC Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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(CNCCC(=O)N3CCC(F)(F)C3)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/C44H62F2N2O3/c1-28(2)31-14-20-43(26-47-24-17-36(49)48-25-23-44(45,46)27-48)22-21-41(6)33(37(31)43)12-13-35-40(5)18-15-32(29-8-10-30(11-9-29)38(50)51)39(3,4)34(40)16-19-42(35,41)7/h8-11,15,31,33-35,37,47H,1,12-14,16-27H2,2-7H3,(H,50,51)/t31-,33+,34-,35+,37+,40-,41+,42+,43+/m0/s1
InChIKeyBBEWZWXAYIZNIO-PQYYYUBBSA-N
XLogP9.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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 71597439) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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(CNCCC(=O)N3CCC(F)(F)C3)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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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 BBEWZWXAYIZNIO-PQYYYUBBSA-N. The full InChI is InChI=1S/C44H62F2N2O3/c1-28(2)31-14-20-43(26-47-24-17-36(49)48-25-23-44(45,46)27-48)22-21-41(6)33(37(31)43)12-13-35-40(5)18-15-32(29-8-10-30(11-9-29)38(50)51)39(3,4)34(40)16-19-42(35,41)7/h8-11,15,31,33-35,37,47H,1,12-14,16-27H2,2-7H3,(H,50,51)/t31-,33+,34-,35+,37+,40-,41+,42+,43+/m0/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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 704.99 g/mol, XLogP of 9.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]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 71597439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).