(1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone

C57H63N7O10 — CID 10898375

About (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone

(1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone (PubChem CID 10898375) has the molecular formula C57H63N7O10 and a molecular weight of 1006.17 g/mol. Its IUPAC name is (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone
• PubChem CID: 10898375
• Molecular Formula: C57H63N7O10
• Molecular Weight: 1006.17 g/mol
• Exact Mass: 1005.46
• IUPAC Name: (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone
• SMILES: CC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2NC1=O
• InChI: InChI=1S/C57H63N7O10/c1-34(72-57(37-17-7-4-8-18-37,38-19-9-5-10-20-38)39-21-11-6-12-22-39)46-53(69)64-47-48(71-55-49(47)73-56(2,3)74-55)54(70)62-44(31-35-26-28-40(65)29-27-35)51(67)61-45(32-36-33-59-42-24-14-13-23-41(36)42)52(68)60-43(50(66)63-46)25-15-16-30-58/h4-14,17-24,26-29,33-34,43-49,55,59,65H,15-16,25,30-32,58H2,1-3H3,(H,60,68)(H,61,67)(H,62,70)(H,63,66)(H,64,69)/t34?,43-,44-,45-,46-,47+,48-,49+,55+/m0/s1
• InChIKey: QEWPQMJHEYATIJ-VBYGYAAWSA-N
• XLogP: 4.50
• TPSA: 244.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.17
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

The IUPAC name of (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone (CID 10898375) is (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone.

What is the SMILES notation for (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

The canonical SMILES for (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone is CC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2NC1=O.

What is the InChIKey of (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

The InChIKey is QEWPQMJHEYATIJ-VBYGYAAWSA-N. The full InChI is InChI=1S/C57H63N7O10/c1-34(72-57(37-17-7-4-8-18-37,38-19-9-5-10-20-38)39-21-11-6-12-22-39)46-53(69)64-47-48(71-55-49(47)73-56(2,3)74-55)54(70)62-44(31-35-26-28-40(65)29-27-35)51(67)61-45(32-36-33-59-42-24-14-13-23-41(36)42)52(68)60-43(50(66)63-46)25-15-16-30-58/h4-14,17-24,26-29,33-34,43-49,55,59,65H,15-16,25,30-32,58H2,1-3H3,(H,60,68)(H,61,67)(H,62,70)(H,63,66)(H,64,69)/t34?,43-,44-,45-,46-,47+,48-,49+,55+/m0/s1.

What are the key properties of (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

(1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone has a molecular weight of 1006.17 g/mol, XLogP of 4.50, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10S,13S,16S,17R,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-(1-trityloxyethyl)-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone is sourced from PubChem (CID 10898375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).