(2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide

C36H48ClN3O6S — CID 146891400

About (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide

(2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide (PubChem CID 146891400) has the molecular formula C36H48ClN3O6S and a molecular weight of 686.32 g/mol. Its IUPAC name is (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide
• PubChem CID: 146891400
• Molecular Formula: C36H48ClN3O6S
• Molecular Weight: 686.32 g/mol
• Exact Mass: 685.30
• IUPAC Name: (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide
• SMILES: C[C@H](C(=O)N(C)C)[C@@]1(O)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H48ClN3O6S/c1-23-9-8-17-36(43,24(2)35(42)39(4)5)31-15-12-28(31)21-40-18-7-6-10-26-19-30(37)14-11-29(26)22-46-33-16-13-27(20-32(33)40)34(41)38-47(44,45)25(23)3/h8,11,13-14,16-17,19-20,23-25,28,31,43H,6-7,9-10,12,15,18,21-22H2,1-5H3,(H,38,41)/b17-8-/t23-,24+,25+,28-,31+,36-/m0/s1
• InChIKey: SZTATBGYWFRMBP-UBBBEXIXSA-N
• XLogP: 5.59
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.32
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide?

The IUPAC name of (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide (CID 146891400) is (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide?

The canonical SMILES for (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide is C[C@H](C(=O)N(C)C)[C@@]1(O)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide?

The InChIKey is SZTATBGYWFRMBP-UBBBEXIXSA-N. The full InChI is InChI=1S/C36H48ClN3O6S/c1-23-9-8-17-36(43,24(2)35(42)39(4)5)31-15-12-28(31)21-40-18-7-6-10-26-19-30(37)14-11-29(26)22-46-33-16-13-27(20-32(33)40)34(41)38-47(44,45)25(23)3/h8,11,13-14,16-17,19-20,23-25,28,31,43H,6-7,9-10,12,15,18,21-22H2,1-5H3,(H,38,41)/b17-8-/t23-,24+,25+,28-,31+,36-/m0/s1.

What are the key properties of (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide?

(2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide has a molecular weight of 686.32 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 146891400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).