3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid

C84H111N9O18S — CID 163781356

About 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid

3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid (PubChem CID 163781356) has the molecular formula C84H111N9O18S and a molecular weight of 1566.92 g/mol. Its IUPAC name is 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid
• PubChem CID: 163781356
• Molecular Formula: C84H111N9O18S
• Molecular Weight: 1566.92 g/mol
• Exact Mass: 1565.78
• IUPAC Name: 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid
• SMILES: CCCC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)C[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1
• InChI: InChI=1S/C84H111N9O18S/c1-11-23-69(96)66-47-112-48-74(101)86-64(41-55-24-15-12-16-25-55)72(99)45-62(49(2)3)83(110)92-38-21-30-67(92)73(100)46-63(53(7)94)78(105)89-76(54(8)95)80(107)87-65(42-56-26-17-13-18-27-56)84(111)91(10)52(6)71(98)44-61(40-57-32-34-59(35-33-57)58-28-19-14-20-29-58)82(109)90(9)51(5)70(97)43-60(36-37-75(102)103)77(104)85-50(4)81(108)93-39-22-31-68(93)79(106)88-66/h12-20,24-29,32-35,49-54,60-68,76,94-95H,11,21-23,30-31,36-48H2,1-10H3,(H,85,104)(H,86,101)(H,87,107)(H,88,106)(H,89,105)(H,102,103)/t50-,51-,52-,53+,54+,60+,61+,62-,63-,64-,65-,66-,67-,68-,76-/m0/s1
• InChIKey: MOVSQHBCCLSRHL-OYWVEKDGSA-N
• XLogP: 5.20
• TPSA: 389.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.92
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid (CID 163781356) is 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid is CCCC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)C[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1.

What is the InChIKey of 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

The InChIKey is MOVSQHBCCLSRHL-OYWVEKDGSA-N. The full InChI is InChI=1S/C84H111N9O18S/c1-11-23-69(96)66-47-112-48-74(101)86-64(41-55-24-15-12-16-25-55)72(99)45-62(49(2)3)83(110)92-38-21-30-67(92)73(100)46-63(53(7)94)78(105)89-76(54(8)95)80(107)87-65(42-56-26-17-13-18-27-56)84(111)91(10)52(6)71(98)44-61(40-57-32-34-59(35-33-57)58-28-19-14-20-29-58)82(109)90(9)51(5)70(97)43-60(36-37-75(102)103)77(104)85-50(4)81(108)93-39-22-31-68(93)79(106)88-66/h12-20,24-29,32-35,49-54,60-68,76,94-95H,11,21-23,30-31,36-48H2,1-10H3,(H,85,104)(H,86,101)(H,87,107)(H,88,106)(H,89,105)(H,102,103)/t50-,51-,52-,53+,54+,60+,61+,62-,63-,64-,65-,66-,67-,68-,76-/m0/s1.

What are the key properties of 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid has a molecular weight of 1566.92 g/mol, XLogP of 5.20, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid is sourced from PubChem (CID 163781356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).