4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H68N4O5S — CID 90314999

About 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 90314999) has the molecular formula C44H68N4O5S and a molecular weight of 765.12 g/mol. Its IUPAC name is 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 90314999
• Molecular Formula: C44H68N4O5S
• Molecular Weight: 765.12 g/mol
• Exact Mass: 764.49
• IUPAC Name: 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](NC(=O)N6CCCC6)CC[C@]5(NCCN5CCS(O)(O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C44H68N4O5S/c1-40(2)32(30-8-10-31(11-9-30)38(49)50)14-17-41(3)35(40)16-18-43(5)36(41)13-12-33-37-34(46-39(51)48-23-6-7-24-48)15-19-44(37,21-20-42(33,43)4)45-22-25-47-26-28-54(52,53)29-27-47/h8-11,14,33-37,45,52-53H,6-7,12-13,15-29H2,1-5H3,(H,46,51)(H,49,50)/t33-,34-,35+,36-,37+,41+,42-,43-,44+/m1/s1
• InChIKey: RRDGGHMFGIAMTP-HCSNEQKUSA-N
• XLogP: 8.43
• TPSA: 125.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.12
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-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,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 90314999) is 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-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,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-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,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](NC(=O)N6CCCC6)CC[C@]5(NCCN5CCS(O)(O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is RRDGGHMFGIAMTP-HCSNEQKUSA-N. The full InChI is InChI=1S/C44H68N4O5S/c1-40(2)32(30-8-10-31(11-9-30)38(49)50)14-17-41(3)35(40)16-18-43(5)36(41)13-12-33-37-34(46-39(51)48-23-6-7-24-48)15-19-44(37,21-20-42(33,43)4)45-22-25-47-26-28-54(52,53)29-27-47/h8-11,14,33-37,45,52-53H,6-7,12-13,15-29H2,1-5H3,(H,46,51)(H,49,50)/t33-,34-,35+,36-,37+,41+,42-,43-,44+/m1/s1.

What are the key properties of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-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 765.12 g/mol, XLogP of 8.43, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(pyrrolidine-1-carbonylamino)-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 90314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).