(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C90H132N22O19S — CID 130420183

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 130420183) has the molecular formula C90H132N22O19S and a molecular weight of 1858.25 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 130420183
• Molecular Formula: C90H132N22O19S
• Molecular Weight: 1858.25 g/mol
• Exact Mass: 1856.98
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC)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](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C90H132N22O19S/c1-8-11-29-70-83(124)101-61(22-10-3)79(120)107-69(78(119)98-47-75(95)116)49-132-50-76(117)99-65(39-52-32-34-55(113)35-33-52)86(127)108(5)51(4)77(118)104-67(43-74(94)115)89(130)111-38-21-31-71(111)84(125)106-68(44-93)82(123)102-63(28-18-20-37-92)88(129)112-48-56(114)42-73(112)85(126)103-64(40-53-45-96-59-25-15-13-23-57(53)59)81(122)100-62(27-17-19-36-91)80(121)105-66(41-54-46-97-60-26-16-14-24-58(54)60)87(128)110(7)72(30-12-9-2)90(131)109(70)6/h13-16,23-26,32-35,45-46,51,56,61-73,96-97,113-114H,8-12,17-22,27-31,36-44,47-50,91-93H2,1-7H3,(H2,94,115)(H2,95,116)(H,98,119)(H,99,117)(H,100,122)(H,101,124)(H,102,123)(H,103,126)(H,104,118)(H,105,121)(H,106,125)(H,107,120)/t51-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: DSPMCRPWKIPZSQ-ZSBSARKZSA-N
• XLogP: -2.18
• TPSA: 628.83 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.25
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 130420183) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC)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](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is DSPMCRPWKIPZSQ-ZSBSARKZSA-N. The full InChI is InChI=1S/C90H132N22O19S/c1-8-11-29-70-83(124)101-61(22-10-3)79(120)107-69(78(119)98-47-75(95)116)49-132-50-76(117)99-65(39-52-32-34-55(113)35-33-52)86(127)108(5)51(4)77(118)104-67(43-74(94)115)89(130)111-38-21-31-71(111)84(125)106-68(44-93)82(123)102-63(28-18-20-37-92)88(129)112-48-56(114)42-73(112)85(126)103-64(40-53-45-96-59-25-15-13-23-57(53)59)81(122)100-62(27-17-19-36-91)80(121)105-66(41-54-46-97-60-26-16-14-24-58(54)60)87(128)110(7)72(30-12-9-2)90(131)109(70)6/h13-16,23-26,32-35,45-46,51,56,61-73,96-97,113-114H,8-12,17-22,27-31,36-44,47-50,91-93H2,1-7H3,(H2,94,115)(H2,95,116)(H,98,119)(H,99,117)(H,100,122)(H,101,124)(H,102,123)(H,103,126)(H,104,118)(H,105,121)(H,106,125)(H,107,120)/t51-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1858.25 g/mol, XLogP of -2.18, 28 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30-propyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 130420183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).