3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid

C43H56F2N2O5 — CID 71057946

About 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid

3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 71057946) has the molecular formula C43H56F2N2O5 and a molecular weight of 718.93 g/mol. Its IUPAC name is 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid
• PubChem CID: 71057946
• Molecular Formula: C43H56F2N2O5
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.42
• IUPAC Name: 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid
• SMILES: CC1(C)C(O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)NCc3cc(C(=O)NCc4cccc(C(=O)O)c4F)ccc3F)CC[C@]21C
• InChI: InChI=1S/C43H56F2N2O5/c1-39(2)32-15-19-42(5)33(40(32,3)18-16-34(39)48)14-12-29-30-10-7-17-43(30,21-20-41(29,42)4)38(52)47-24-27-22-25(11-13-31(27)44)36(49)46-23-26-8-6-9-28(35(26)45)37(50)51/h6,8-9,11,13,22,29-30,32-34,48H,7,10,12,14-21,23-24H2,1-5H3,(H,46,49)(H,47,52)(H,50,51)/t29?,30?,32?,33?,34?,40?,41-,42?,43?/m1/s1
• InChIKey: HVBWEFRWMOQMRE-AWLURYHTSA-N
• XLogP: 8.43
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid?

The IUPAC name of 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid (CID 71057946) is 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid.

What is the SMILES notation for 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid?

The canonical SMILES for 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid is CC1(C)C(O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)NCc3cc(C(=O)NCc4cccc(C(=O)O)c4F)ccc3F)CC[C@]21C.

What is the InChIKey of 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid?

The InChIKey is HVBWEFRWMOQMRE-AWLURYHTSA-N. The full InChI is InChI=1S/C43H56F2N2O5/c1-39(2)32-15-19-42(5)33(40(32,3)18-16-34(39)48)14-12-29-30-10-7-17-43(30,21-20-41(29,42)4)38(52)47-24-27-22-25(11-13-31(27)44)36(49)46-23-26-8-6-9-28(35(26)45)37(50)51/h6,8-9,11,13,22,29-30,32-34,48H,7,10,12,14-21,23-24H2,1-5H3,(H,46,49)(H,47,52)(H,50,51)/t29?,30?,32?,33?,34?,40?,41-,42?,43?/m1/s1.

What are the key properties of 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid?

3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 718.93 g/mol, XLogP of 8.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 71057946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).