(1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone

C75H104N20O16S2 — CID 167221929

About (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone

(1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone (PubChem CID 167221929) has the molecular formula C75H104N20O16S2 and a molecular weight of 1605.91 g/mol. Its IUPAC name is (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone.

Molecular Properties

• Compound Name: (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone
• PubChem CID: 167221929
• Molecular Formula: C75H104N20O16S2
• Molecular Weight: 1605.91 g/mol
• Exact Mass: 1604.74
• IUPAC Name: (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C75H104N20O16S2/c1-36(2)21-50-65(101)80-30-59(97)83-39(7)63(99)86-51(22-37(3)4)70(106)92-61(38(5)6)73(109)89-53(24-43-28-79-49-18-13-11-16-47(43)49)68(104)91-56-34-113-112-33-55(90-64(100)40(8)84-72(108)58-25-44(76)32-95(58)74(110)57-19-14-20-94(57)75(111)62(41(9)96)93-71(56)107)66(102)81-31-60(98)85-52(23-42-27-78-48-17-12-10-15-46(42)48)67(103)88-54(69(105)87-50)26-45-29-77-35-82-45/h10-13,15-18,27-29,35-41,44,50-58,61-62,78-79,96H,14,19-26,30-34,76H2,1-9H3,(H,77,82)(H,80,101)(H,81,102)(H,83,97)(H,84,108)(H,85,98)(H,86,99)(H,87,105)(H,88,103)(H,89,109)(H,90,100)(H,91,104)(H,92,106)(H,93,107)/t39-,40-,41+,44-,50-,51-,52-,53-,54-,55-,56-,57+,58-,61-,62-/m0/s1
• InChIKey: GBOQPSOKFZOMCC-AFYHRKDYSA-N
• XLogP: -2.54
• TPSA: 525.43 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.91
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone?

The IUPAC name of (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone (CID 167221929) is (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone.

What is the SMILES notation for (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone?

The canonical SMILES for (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H](C)C(=O)N2.

What is the InChIKey of (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone?

The InChIKey is GBOQPSOKFZOMCC-AFYHRKDYSA-N. The full InChI is InChI=1S/C75H104N20O16S2/c1-36(2)21-50-65(101)80-30-59(97)83-39(7)63(99)86-51(22-37(3)4)70(106)92-61(38(5)6)73(109)89-53(24-43-28-79-49-18-13-11-16-47(43)49)68(104)91-56-34-113-112-33-55(90-64(100)40(8)84-72(108)58-25-44(76)32-95(58)74(110)57-19-14-20-94(57)75(111)62(41(9)96)93-71(56)107)66(102)81-31-60(98)85-52(23-42-27-78-48-17-12-10-15-46(42)48)67(103)88-54(69(105)87-50)26-45-29-77-35-82-45/h10-13,15-18,27-29,35-41,44,50-58,61-62,78-79,96H,14,19-26,30-34,76H2,1-9H3,(H,77,82)(H,80,101)(H,81,102)(H,83,97)(H,84,108)(H,85,98)(H,86,99)(H,87,105)(H,88,103)(H,89,109)(H,90,100)(H,91,104)(H,92,106)(H,93,107)/t39-,40-,41+,44-,50-,51-,52-,53-,54-,55-,56-,57+,58-,61-,62-/m0/s1.

What are the key properties of (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone?

(1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone has a molecular weight of 1605.91 g/mol, XLogP of -2.54, 12 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone is sourced from PubChem (CID 167221929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).