3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid

C89H121N19O21S — CID 147376032

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid (PubChem CID 147376032) has the molecular formula C89H121N19O21S and a molecular weight of 1825.13 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid
• PubChem CID: 147376032
• Molecular Formula: C89H121N19O21S
• Molecular Weight: 1825.13 g/mol
• Exact Mass: 1823.87
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C89H121N19O21S/c1-8-10-21-69-82(122)96-49(3)77(117)103-68(79(119)95-44-74(91)113)47-130-48-75(114)97-66(35-51-24-26-56(110)27-25-51)86(126)104(5)50(4)78(118)98-62(28-29-76(115)116)87(127)107-34-16-23-70(107)83(123)100-64(36-52-31-33-92-41-52)80(120)99-63(30-32-90)88(128)108-45-57(111)40-72(108)84(124)101-65(38-55-43-94-61-20-15-13-18-59(55)61)81(121)102-67(46-109)73(112)39-53(37-54-42-93-60-19-14-12-17-58(54)60)85(125)106(7)71(22-11-9-2)89(129)105(69)6/h12-15,17-20,24-27,33,41-43,49-50,53,57,62-72,93-94,109-111H,8-11,16,21-23,28-32,34-40,44-48,90H2,1-7H3,(H2,91,113)(H,95,119)(H,96,122)(H,97,114)(H,98,118)(H,99,120)(H,100,123)(H,101,124)(H,102,121)(H,103,117)(H,115,116)/t49-,50-,53+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: DKAMISFQKZADOR-KRJDANLISA-N
• XLogP: -1.01
• TPSA: 591.56 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.13
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid (CID 147376032) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid?

The InChIKey is DKAMISFQKZADOR-KRJDANLISA-N. The full InChI is InChI=1S/C89H121N19O21S/c1-8-10-21-69-82(122)96-49(3)77(117)103-68(79(119)95-44-74(91)113)47-130-48-75(114)97-66(35-51-24-26-56(110)27-25-51)86(126)104(5)50(4)78(118)98-62(28-29-76(115)116)87(127)107-34-16-23-70(107)83(123)100-64(36-52-31-33-92-41-52)80(120)99-63(30-32-90)88(128)108-45-57(111)40-72(108)84(124)101-65(38-55-43-94-61-20-15-13-18-59(55)61)81(121)102-67(46-109)73(112)39-53(37-54-42-93-60-19-14-12-17-58(54)60)85(125)106(7)71(22-11-9-2)89(129)105(69)6/h12-15,17-20,24-27,33,41-43,49-50,53,57,62-72,93-94,109-111H,8-11,16,21-23,28-32,34-40,44-48,90H2,1-7H3,(H2,91,113)(H,95,119)(H,96,122)(H,97,114)(H,98,118)(H,99,120)(H,100,123)(H,101,124)(H,102,121)(H,103,117)(H,115,116)/t49-,50-,53+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid has a molecular weight of 1825.13 g/mol, XLogP of -1.01, 23 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39R,42S,45S,48S,50R)-3-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid is sourced from PubChem (CID 147376032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).