(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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

C86H121N23O21S — CID 130415746

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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 130415746) has the molecular formula C86H121N23O21S and a molecular weight of 1845.12 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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: 130415746
• Molecular Formula: C86H121N23O21S
• Molecular Weight: 1845.12 g/mol
• Exact Mass: 1843.88
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C86H121N23O21S/c1-9-10-22-66-85(130)106(7)46(5)72(117)97-56(21-15-28-92-86(90)91)75(120)104-64(74(119)95-39-70(89)115)42-131-43-71(116)96-60(31-47-24-26-50(111)27-25-47)81(126)105(6)45(4)73(118)100-62(36-69(88)114)83(128)108-29-16-23-65(108)79(124)99-58(35-68(87)113)77(122)101-59(30-44(2)3)84(129)109-40-51(112)34-67(109)80(125)98-57(32-48-37-93-54-19-13-11-17-52(48)54)76(121)103-63(41-110)78(123)102-61(82(127)107(66)8)33-49-38-94-55-20-14-12-18-53(49)55/h11-14,17-20,24-27,37-38,44-46,51,56-67,93-94,110-112H,9-10,15-16,21-23,28-36,39-43H2,1-8H3,(H2,87,113)(H2,88,114)(H2,89,115)(H,95,119)(H,96,116)(H,97,117)(H,98,125)(H,99,124)(H,100,118)(H,101,122)(H,102,123)(H,103,121)(H,104,120)(H4,90,91,92)/t45-,46-,51+,56-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-/m0/s1
• InChIKey: WRSQDZXURDMITO-SDWCODCBSA-N
• XLogP: -5.19
• TPSA: 675.99 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.12
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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 130415746) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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 [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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 WRSQDZXURDMITO-SDWCODCBSA-N. The full InChI is InChI=1S/C86H121N23O21S/c1-9-10-22-66-85(130)106(7)46(5)72(117)97-56(21-15-28-92-86(90)91)75(120)104-64(74(119)95-39-70(89)115)42-131-43-71(116)96-60(31-47-24-26-50(111)27-25-47)81(126)105(6)45(4)73(118)100-62(36-69(88)114)83(128)108-29-16-23-65(108)79(124)99-58(35-68(87)113)77(122)101-59(30-44(2)3)84(129)109-40-51(112)34-67(109)80(125)98-57(32-48-37-93-54-19-13-11-17-52(48)54)76(121)103-63(41-110)78(123)102-61(82(127)107(66)8)33-49-38-94-55-20-14-12-18-53(49)55/h11-14,17-20,24-27,37-38,44-46,51,56-67,93-94,110-112H,9-10,15-16,21-23,28-36,39-43H2,1-8H3,(H2,87,113)(H2,88,114)(H2,89,115)(H,95,119)(H,96,116)(H,97,117)(H,98,125)(H,99,124)(H,100,118)(H,101,122)(H,102,123)(H,103,121)(H,104,120)(H4,90,91,92)/t45-,46-,51+,56-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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 1845.12 g/mol, XLogP of -5.19, 23 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,6,15-tris(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,33,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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 130415746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).