(1S,4S,7R,10S,13S,16S,21R)-10-butyl-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

C57H62N6O10 — CID 59073406

About (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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,7R,10S,13S,16S,21R)-10-butyl-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 59073406) has the molecular formula C57H62N6O10 and a molecular weight of 991.15 g/mol. Its IUPAC name is (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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,7R,10S,13S,16S,21R)-10-butyl-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: 59073406
• Molecular Formula: C57H62N6O10
• Molecular Weight: 991.15 g/mol
• Exact Mass: 990.45
• IUPAC Name: (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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: CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2O[C@@H]3OC(C)(C)OC3[C@@H]2NC(=O)[C@H](C(C)OC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O
• InChI: InChI=1S/C57H62N6O10/c1-5-6-25-43-50(65)62-46(34(2)71-57(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39)53(68)63-47-48(70-55-49(47)72-56(3,4)73-55)54(69)61-44(31-35-27-29-40(64)30-28-35)51(66)60-45(52(67)59-43)32-36-33-58-42-26-17-16-24-41(36)42/h7-24,26-30,33-34,43-49,55,58,64H,5-6,25,31-32H2,1-4H3,(H,59,67)(H,60,66)(H,61,69)(H,62,65)(H,63,68)/t34?,43-,44-,45+,46-,47+,48-,49?,55+/m0/s1
• InChIKey: KYPROFLIERWWTO-AUVMZLCGSA-N
• XLogP: 5.56
• TPSA: 218.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.15
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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,7R,10S,13S,16S,21R)-10-butyl-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 59073406) is (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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,7R,10S,13S,16S,21R)-10-butyl-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,7R,10S,13S,16S,21R)-10-butyl-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 CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2O[C@@H]3OC(C)(C)OC3[C@@H]2NC(=O)[C@H](C(C)OC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O.

What is the InChIKey of (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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 KYPROFLIERWWTO-AUVMZLCGSA-N. The full InChI is InChI=1S/C57H62N6O10/c1-5-6-25-43-50(65)62-46(34(2)71-57(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39)53(68)63-47-48(70-55-49(47)72-56(3,4)73-55)54(69)61-44(31-35-27-29-40(64)30-28-35)51(66)60-45(52(67)59-43)32-36-33-58-42-26-17-16-24-41(36)42/h7-24,26-30,33-34,43-49,55,58,64H,5-6,25,31-32H2,1-4H3,(H,59,67)(H,60,66)(H,61,69)(H,62,65)(H,63,68)/t34?,43-,44-,45+,46-,47+,48-,49?,55+/m0/s1.

What are the key properties of (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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,7R,10S,13S,16S,21R)-10-butyl-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 991.15 g/mol, XLogP of 5.56, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,10S,13S,16S,21R)-10-butyl-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 59073406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).