(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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

C92H125N21O18S — CID 121390307

About (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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 121390307) has the molecular formula C92H125N21O18S and a molecular weight of 1845.21 g/mol. Its IUPAC name is (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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: 121390307
• Molecular Formula: C92H125N21O18S
• Molecular Weight: 1845.21 g/mol
• Exact Mass: 1843.92
• IUPAC Name: (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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: C=CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC=C)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C92H125N21O18S/c1-11-15-29-72-85(124)102-64(24-14-4)82(121)108-71(80(119)98-48-77(94)116)49-132-50-78(117)100-68(40-54-33-35-58(114)36-34-54)88(127)109(8)53(7)79(118)105-70(44-76(93)115)91(130)113-38-22-32-74(113)87(126)104-66(43-57-47-95-51-99-57)84(123)106-67(39-52(5)6)90(129)112-37-21-31-73(112)86(125)103-65(41-55-45-96-61-27-19-17-25-59(55)61)83(122)101-63(23-13-3)81(120)107-69(42-56-46-97-62-28-20-18-26-60(56)62)89(128)111(10)75(30-16-12-2)92(131)110(72)9/h13-14,17-20,25-28,33-36,45-47,51-53,63-75,96-97,114H,3-4,11-12,15-16,21-24,29-32,37-44,48-50H2,1-2,5-10H3,(H2,93,115)(H2,94,116)(H,95,99)(H,98,119)(H,100,117)(H,101,122)(H,102,124)(H,103,125)(H,104,126)(H,105,118)(H,106,123)(H,107,120)(H,108,121)/t53-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75-/m0/s1
• InChIKey: KBHUSIOYZFKGEM-WJQXZZORSA-N
• XLogP: 1.00
• TPSA: 559.22 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.21
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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 121390307) is (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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 C=CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC=C)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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 KBHUSIOYZFKGEM-WJQXZZORSA-N. The full InChI is InChI=1S/C92H125N21O18S/c1-11-15-29-72-85(124)102-64(24-14-4)82(121)108-71(80(119)98-48-77(94)116)49-132-50-78(117)100-68(40-54-33-35-58(114)36-34-54)88(127)109(8)53(7)79(118)105-70(44-76(93)115)91(130)113-38-22-32-74(113)87(126)104-66(43-57-47-95-51-99-57)84(123)106-67(39-52(5)6)90(129)112-37-21-31-73(112)86(125)103-65(41-55-45-96-61-27-19-17-25-59(55)61)83(122)101-63(23-13-3)81(120)107-69(42-56-46-97-62-28-20-18-26-60(56)62)89(128)111(10)75(30-16-12-2)92(131)110(72)9/h13-14,17-20,25-28,33-36,45-47,51-53,63-75,96-97,114H,3-4,11-12,15-16,21-24,29-32,37-44,48-50H2,1-2,5-10H3,(H2,93,115)(H2,94,116)(H,95,99)(H,98,119)(H,100,117)(H,101,122)(H,102,124)(H,103,125)(H,104,126)(H,105,118)(H,106,123)(H,107,120)(H,108,121)/t53-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75-/m0/s1.

What are the key properties of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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 1845.21 g/mol, XLogP of 1.00, 25 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-30,42-bis(prop-2-enyl)-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 121390307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).