(1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid

C60H87N13O16S4 — CID 90654478

About (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid

(1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid (PubChem CID 90654478) has the molecular formula C60H87N13O16S4 and a molecular weight of 1374.70 g/mol. Its IUPAC name is (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid
• PubChem CID: 90654478
• Molecular Formula: C60H87N13O16S4
• Molecular Weight: 1374.70 g/mol
• Exact Mass: 1373.53
• IUPAC Name: (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
• InChI: InChI=1S/C60H87N13O16S4/c1-5-9-17-38-51(79)67-41(26-34-20-22-35(75)23-21-34)53(81)72-46(60(88)89)32-93-92-31-45-57(85)69-42(28-74)54(82)66-39(18-10-6-2)59(87)73-24-14-19-47(73)58(86)64-37(8-4)50(78)70-44(30-91-90-29-43(55(83)71-45)62-48(76)27-61)56(84)68-40(25-33-15-12-11-13-16-33)52(80)63-36(7-3)49(77)65-38/h11-13,15-16,20-23,36-47,74-75H,5-10,14,17-19,24-32,61H2,1-4H3,(H,62,76)(H,63,80)(H,64,86)(H,65,77)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,78)(H,71,83)(H,72,81)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: OECZLZOWMSQQFZ-OMTQQZEYSA-N
• XLogP: -1.47
• TPSA: 444.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.70
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	15
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,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid?

The IUPAC name of (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid (CID 90654478) is (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid.

What is the SMILES notation for (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid?

The canonical SMILES for (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid is CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2.

What is the InChIKey of (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid?

The InChIKey is OECZLZOWMSQQFZ-OMTQQZEYSA-N. The full InChI is InChI=1S/C60H87N13O16S4/c1-5-9-17-38-51(79)67-41(26-34-20-22-35(75)23-21-34)53(81)72-46(60(88)89)32-93-92-31-45-57(85)69-42(28-74)54(82)66-39(18-10-6-2)59(87)73-24-14-19-47(73)58(86)64-37(8-4)50(78)70-44(30-91-90-29-43(55(83)71-45)62-48(76)27-61)56(84)68-40(25-33-15-12-11-13-16-33)52(80)63-36(7-3)49(77)65-38/h11-13,15-16,20-23,36-47,74-75H,5-10,14,17-19,24-32,61H2,1-4H3,(H,62,76)(H,63,80)(H,64,86)(H,65,77)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,78)(H,71,83)(H,72,81)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid?

(1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid has a molecular weight of 1374.70 g/mol, XLogP of -1.47, 16 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,9S,12S,15S,18S,21R,24S,27S,33S,36S,41R)-41-[(2-aminoacetyl)amino]-18-benzyl-12,33-dibutyl-15,24-diethyl-36-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23,26,32,35,38,40-undecaoxo-3,4,43,44-tetrathia-7,10,13,16,19,22,25,31,34,37,39-undecazatricyclo[19.17.7.027,31]pentatetracontane-6-carboxylic acid is sourced from PubChem (CID 90654478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).