(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

C95H141N17O19 — CID 89195665

About (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (PubChem CID 89195665) has the molecular formula C95H141N17O19 and a molecular weight of 1825.27 g/mol. Its IUPAC name is (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• PubChem CID: 89195665
• Molecular Formula: C95H141N17O19
• Molecular Weight: 1825.27 g/mol
• Exact Mass: 1824.06
• IUPAC Name: (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCNC(=O)COCCOCCNC(=O)CCC(C)[C@H]1CC[C@H]2C3CC[C@]4(C)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)N[C@H]1CCC(=O)CNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C95H141N17O19/c1-6-7-19-72(107-89(127)78(55-113)111-86(124)75(48-59-24-26-61(114)27-25-59)104-81(119)36-42-100-82(120)56-131-46-45-130-44-43-101-80(118)32-23-57(2)67-29-30-68-66-34-37-93(3)51-62(115)33-39-95(93,5)69(66)35-38-94(67,68)4)84(122)108-74-31-28-63(116)53-99-40-14-13-21-71(83(96)121)105-88(126)77(49-60-52-103-70-20-12-11-18-65(60)70)109-85(123)73(22-15-41-102-92(97)98)106-87(125)76(47-58-16-9-8-10-17-58)110-90(128)79-50-64(117)54-112(79)91(74)129/h8-12,16-18,20,24-27,52,57,62,64,66-69,71-79,99,103,113-115,117H,6-7,13-15,19,21-23,28-51,53-56H2,1-5H3,(H2,96,121)(H,100,120)(H,101,118)(H,104,119)(H,105,126)(H,106,125)(H,107,127)(H,108,122)(H,109,123)(H,110,128)(H,111,124)(H4,97,98,102)/t57?,62?,64-,66?,67-,68+,69+,71+,72+,73+,74+,75?,76-,77+,78+,79+,93-,94-,95-/m1/s1
• InChIKey: MRLXELPBEPAUHM-IJHKMYSXSA-N
• XLogP: 2.07
• TPSA: 563.07 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.27
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The IUPAC name of (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (CID 89195665) is (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

What is the SMILES notation for (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The canonical SMILES for (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is CCCC[C@H](NC(=O)[C@H](CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCNC(=O)COCCOCCNC(=O)CCC(C)[C@H]1CC[C@H]2C3CC[C@]4(C)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)N[C@H]1CCC(=O)CNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The InChIKey is MRLXELPBEPAUHM-IJHKMYSXSA-N. The full InChI is InChI=1S/C95H141N17O19/c1-6-7-19-72(107-89(127)78(55-113)111-86(124)75(48-59-24-26-61(114)27-25-59)104-81(119)36-42-100-82(120)56-131-46-45-130-44-43-101-80(118)32-23-57(2)67-29-30-68-66-34-37-93(3)51-62(115)33-39-95(93,5)69(66)35-38-94(67,68)4)84(122)108-74-31-28-63(116)53-99-40-14-13-21-71(83(96)121)105-88(126)77(49-60-52-103-70-20-12-11-18-65(60)70)109-85(123)73(22-15-41-102-92(97)98)106-87(125)76(47-58-16-9-8-10-17-58)110-90(128)79-50-64(117)54-112(79)91(74)129/h8-12,16-18,20,24-27,52,57,62,64,66-69,71-79,99,103,113-115,117H,6-7,13-15,19,21-23,28-51,53-56H2,1-5H3,(H2,96,121)(H,100,120)(H,101,118)(H,104,119)(H,105,126)(H,106,125)(H,107,127)(H,108,122)(H,109,123)(H,110,128)(H,111,124)(H4,97,98,102)/t57?,62?,64-,66?,67-,68+,69+,71+,72+,73+,74+,75?,76-,77+,78+,79+,93-,94-,95-/m1/s1.

What are the key properties of (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide has a molecular weight of 1825.27 g/mol, XLogP of 2.07, 37 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,19S,22R,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[3-[[2-[2-[2-[4-[(5R,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is sourced from PubChem (CID 89195665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).