4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C42H64N2O4S — CID 144681782

About 4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 144681782) has the molecular formula C42H64N2O4S and a molecular weight of 693.05 g/mol. Its IUPAC name is 4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 144681782
• Molecular Formula: C42H64N2O4S
• Molecular Weight: 693.05 g/mol
• Exact Mass: 692.46
• IUPAC Name: 4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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)=CCC2(C)C1CCC1(C)[C@@H]2CCC2[C@H]3[C@H](C(C)(O)CO)CCC3(NCCN3CCSCC3)CC[C@]21C
• InChI: InChI=1S/C42H64N2O4S/c1-37(2)30(28-7-9-29(10-8-28)36(46)47)13-16-38(3)33(37)15-17-40(5)34(38)12-11-31-35-32(41(6,48)27-45)14-18-42(35,20-19-39(31,40)4)43-21-22-44-23-25-49-26-24-44/h7-10,13,31-35,43,45,48H,11-12,14-27H2,1-6H3,(H,46,47)/t31?,32-,33?,34-,35+,38?,39-,40?,41?,42?/m1/s1
• InChIKey: OPBQVIVAELWCMB-YOWQLQBKSA-N
• XLogP: 7.59
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.05
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 144681782) is 4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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)=CCC2(C)C1CCC1(C)[C@@H]2CCC2[C@H]3[C@H](C(C)(O)CO)CCC3(NCCN3CCSCC3)CC[C@]21C.

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

The InChIKey is OPBQVIVAELWCMB-YOWQLQBKSA-N. The full InChI is InChI=1S/C42H64N2O4S/c1-37(2)30(28-7-9-29(10-8-28)36(46)47)13-16-38(3)33(37)15-17-40(5)34(38)12-11-31-35-32(41(6,48)27-45)14-18-42(35,20-19-39(31,40)4)43-21-22-44-23-25-49-26-24-44/h7-10,13,31-35,43,45,48H,11-12,14-27H2,1-6H3,(H,46,47)/t31?,32-,33?,34-,35+,38?,39-,40?,41?,42?/m1/s1.

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

4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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 693.05 g/mol, XLogP of 7.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5aR,11bR,13bS)-1-(1,2-dihydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-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 144681782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).