3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid

C69H99ClN12O18S — CID 163860955

About 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid

3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid (PubChem CID 163860955) has the molecular formula C69H99ClN12O18S and a molecular weight of 1452.14 g/mol. Its IUPAC name is 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid
• PubChem CID: 163860955
• Molecular Formula: C69H99ClN12O18S
• Molecular Weight: 1452.14 g/mol
• Exact Mass: 1450.66
• IUPAC Name: 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)CC(=O)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C69H99ClN12O18S/c1-35(2)54-68(99)80(11)39(7)60(91)74-49(30-43-21-23-46(70)24-22-43)67(98)79(10)38(6)59(90)73-48(25-26-53(87)88)62(93)72-37(5)66(97)81-27-15-19-50(81)52(86)32-45(58(71)89)33-101-34-47(85)31-44(29-42-17-13-12-14-18-42)61(92)75-55(36(3)4)69(100)82-28-16-20-51(82)63(94)77-56(40(8)83)65(96)78-57(41(9)84)64(95)76-54/h12-14,17-18,21-24,35-41,44-45,48-51,54-57,83-84H,15-16,19-20,25-34H2,1-11H3,(H2,71,89)(H,72,93)(H,73,90)(H,74,91)(H,75,92)(H,76,95)(H,77,94)(H,78,96)(H,87,88)/t37-,38-,39-,40+,41+,44+,45-,48-,49-,50-,51-,54-,55-,56-,57-/m0/s1
• InChIKey: PCLWNYXEYCPQSD-JZAPJTMASA-N
• XLogP: -0.46
• TPSA: 439.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.14
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

The IUPAC name of 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid (CID 163860955) is 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)CC(=O)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

The InChIKey is PCLWNYXEYCPQSD-JZAPJTMASA-N. The full InChI is InChI=1S/C69H99ClN12O18S/c1-35(2)54-68(99)80(11)39(7)60(91)74-49(30-43-21-23-46(70)24-22-43)67(98)79(10)38(6)59(90)73-48(25-26-53(87)88)62(93)72-37(5)66(97)81-27-15-19-50(81)52(86)32-45(58(71)89)33-101-34-47(85)31-44(29-42-17-13-12-14-18-42)61(92)75-55(36(3)4)69(100)82-28-16-20-51(82)63(94)77-56(40(8)83)65(96)78-57(41(9)84)64(95)76-54/h12-14,17-18,21-24,35-41,44-45,48-51,54-57,83-84H,15-16,19-20,25-34H2,1-11H3,(H2,71,89)(H,72,93)(H,73,90)(H,74,91)(H,75,92)(H,76,95)(H,77,94)(H,78,96)(H,87,88)/t37-,38-,39-,40+,41+,44+,45-,48-,49-,50-,51-,54-,55-,56-,57-/m0/s1.

What are the key properties of 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid?

3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid has a molecular weight of 1452.14 g/mol, XLogP of -0.46, 12 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-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-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid is sourced from PubChem (CID 163860955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).