(1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone

C44H60N12O12S2 — CID 177415869

About (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone

(1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone (PubChem CID 177415869) has the molecular formula C44H60N12O12S2 and a molecular weight of 1013.17 g/mol. Its IUPAC name is (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone.

Molecular Properties

• Compound Name: (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone
• PubChem CID: 177415869
• Molecular Formula: C44H60N12O12S2
• Molecular Weight: 1013.17 g/mol
• Exact Mass: 1012.39
• IUPAC Name: (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)N2
• InChI: InChI=1S/C44H60N12O12S2/c1-3-23(2)36-42(66)53-31-21-70-69-20-30(39(63)51-29(19-57)44(68)56-13-5-7-33(56)41(65)47-18-35(60)54-36)52-37(61)27(15-25-16-45-22-48-25)49-34(59)17-46-40(64)32-6-4-12-55(32)43(67)28(50-38(31)62)14-24-8-10-26(58)11-9-24/h8-11,16,22-23,27-33,36,57-58H,3-7,12-15,17-21H2,1-2H3,(H,45,48)(H,46,64)(H,47,65)(H,49,59)(H,50,62)(H,51,63)(H,52,61)(H,53,66)(H,54,60)/t23-,27?,28-,29-,30-,31-,32-,33-,36-/m0/s1
• InChIKey: FZOQVCYOXCKVPB-OGMFWLBGSA-N
• XLogP: -3.53
• TPSA: 342.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.17
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone?

The IUPAC name of (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone (CID 177415869) is (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone.

What is the SMILES notation for (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone?

The canonical SMILES for (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)N2.

What is the InChIKey of (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone?

The InChIKey is FZOQVCYOXCKVPB-OGMFWLBGSA-N. The full InChI is InChI=1S/C44H60N12O12S2/c1-3-23(2)36-42(66)53-31-21-70-69-20-30(39(63)51-29(19-57)44(68)56-13-5-7-33(56)41(65)47-18-35(60)54-36)52-37(61)27(15-25-16-45-22-48-25)49-34(59)17-46-40(64)32-6-4-12-55(32)43(67)28(50-38(31)62)14-24-8-10-26(58)11-9-24/h8-11,16,22-23,27-33,36,57-58H,3-7,12-15,17-21H2,1-2H3,(H,45,48)(H,46,64)(H,47,65)(H,49,59)(H,50,62)(H,51,63)(H,52,61)(H,53,66)(H,54,60)/t23-,27?,28-,29-,30-,31-,32-,33-,36-/m0/s1.

What are the key properties of (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone?

(1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone has a molecular weight of 1013.17 g/mol, XLogP of -3.53, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone is sourced from PubChem (CID 177415869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).