2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate

C54H79N12O16S2- — CID 168730115

About 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate

2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate (PubChem CID 168730115) has the molecular formula C54H79N12O16S2- and a molecular weight of 1216.43 g/mol. Its IUPAC name is 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate.

Molecular Properties

• Compound Name: 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate
• PubChem CID: 168730115
• Molecular Formula: C54H79N12O16S2-
• Molecular Weight: 1216.43 g/mol
• Exact Mass: 1215.52
• IUPAC Name: 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC1=O
• InChI: InChI=1S/C54H80N12O16S2/c1-29(2)19-36-49(75)60-37(23-44(70)71)48(74)58-30(3)53(79)65-15-9-12-41(65)51(77)64-45(31(4)67)52(78)62-38(46(56)72)27-83-25-32-20-33-22-34(21-32)81-17-7-5-6-8-18-82-57-24-43(69)59-35(13-14-42(55)68)47(73)63-39(28-84-26-33)54(80)66-16-10-11-40(66)50(76)61-36/h20-22,24,29-31,35-41,45,67H,5-19,23,25-28H2,1-4H3,(H2,55,68)(H2,56,72)(H,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,78)(H,63,73)(H,64,77)(H,70,71)/p-1/b57-24+/t30-,31+,35-,36-,37-,38-,39-,40-,41-,45?/m0/s1
• InChIKey: PWECVLZEKFTDLQ-LZBDRTDTSA-M
• XLogP: -3.16
• TPSA: 421.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.43
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate?

The IUPAC name of 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate (CID 168730115) is 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate.

What is the SMILES notation for 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate?

The canonical SMILES for 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC1=O.

What is the InChIKey of 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate?

The InChIKey is PWECVLZEKFTDLQ-LZBDRTDTSA-M. The full InChI is InChI=1S/C54H80N12O16S2/c1-29(2)19-36-49(75)60-37(23-44(70)71)48(74)58-30(3)53(79)65-15-9-12-41(65)51(77)64-45(31(4)67)52(78)62-38(46(56)72)27-83-25-32-20-33-22-34(21-32)81-17-7-5-6-8-18-82-57-24-43(69)59-35(13-14-42(55)68)47(73)63-39(28-84-26-33)54(80)66-16-10-11-40(66)50(76)61-36/h20-22,24,29-31,35-41,45,67H,5-19,23,25-28H2,1-4H3,(H2,55,68)(H2,56,72)(H,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,78)(H,63,73)(H,64,77)(H,70,71)/p-1/b57-24+/t30-,31+,35-,36-,37-,38-,39-,40-,41-,45?/m0/s1.

What are the key properties of 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate?

2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate has a molecular weight of 1216.43 g/mol, XLogP of -3.16, 9 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,7S,10S,13S,16S,22S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylpropyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetate is sourced from PubChem (CID 168730115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).