(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide

C45H62ClN7O11S2 — CID 58904009

About (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide

(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide (PubChem CID 58904009) has the molecular formula C45H62ClN7O11S2 and a molecular weight of 976.62 g/mol. Its IUPAC name is (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide.

Molecular Properties

• Compound Name: (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide
• PubChem CID: 58904009
• Molecular Formula: C45H62ClN7O11S2
• Molecular Weight: 976.62 g/mol
• Exact Mass: 975.36
• IUPAC Name: (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)=O
• InChI: InChI=1S/C45H62ClN7O11S2/c1-7-24(4)39(26(6)54)52-42(61)34(16-27-8-11-29(55)12-9-27)49-43(62)35-22-66-65-21-25(5)45(64)53-20-30(56)18-36(53)44(63)50-33(17-28-10-13-37(57)31(46)15-28)40(59)47-19-38(58)48-32(14-23(2)3)41(60)51-35/h8-13,15,23-25,30,32-36,39,55-57H,7,14,16-22H2,1-6H3,(H,47,59)(H,48,58)(H,49,62)(H,50,63)(H,51,60)(H,52,61)/t24?,25-,30+,32-,33-,34-,35-,36-,39-/m0/s1
• InChIKey: YKKGZNCZLOHSBV-GQMDBOTBSA-N
• XLogP: 1.75
• TPSA: 272.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.62
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

The IUPAC name of (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide (CID 58904009) is (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide.

What is the SMILES notation for (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

The canonical SMILES for (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide is CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)=O.

What is the InChIKey of (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

The InChIKey is YKKGZNCZLOHSBV-GQMDBOTBSA-N. The full InChI is InChI=1S/C45H62ClN7O11S2/c1-7-24(4)39(26(6)54)52-42(61)34(16-27-8-11-29(55)12-9-27)49-43(62)35-22-66-65-21-25(5)45(64)53-20-30(56)18-36(53)44(63)50-33(17-28-10-13-37(57)31(46)15-28)40(59)47-19-38(58)48-32(14-23(2)3)41(60)51-35/h8-13,15,23-25,30,32-36,39,55-57H,7,14,16-22H2,1-6H3,(H,47,59)(H,48,58)(H,49,62)(H,50,63)(H,51,60)(H,52,61)/t24?,25-,30+,32-,33-,34-,35-,36-,39-/m0/s1.

What are the key properties of (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide?

(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide has a molecular weight of 976.62 g/mol, XLogP of 1.75, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide is sourced from PubChem (CID 58904009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).