(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one

C35H48ClN3O6S — CID 142444397

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one

(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one (PubChem CID 142444397) has the molecular formula C35H48ClN3O6S and a molecular weight of 674.30 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one
• PubChem CID: 142444397
• Molecular Formula: C35H48ClN3O6S
• Molecular Weight: 674.30 g/mol
• Exact Mass: 673.30
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one
• SMILES: CO[C@]1(CNCCO)/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/C35H48ClN3O6S/c1-24-7-6-15-35(44-3,23-37-16-18-40)31-13-10-28(31)21-39-17-5-4-8-26-19-30(36)12-9-29(26)22-45-33-14-11-27(20-32(33)39)34(41)38-46(42,43)25(24)2/h6,9,11-12,14-15,19-20,24-25,28,31,37,40H,4-5,7-8,10,13,16-18,21-23H2,1-3H3,(H,38,41)/b15-6-/t24-,25+,28-,31+,35-/m0/s1
• InChIKey: UPTLHBZQCSCZQQ-NBGIZEACSA-N
• XLogP: 5.10
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.30
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one?

The IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one (CID 142444397) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one.

What is the SMILES notation for (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one?

The canonical SMILES for (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one is CO[C@]1(CNCCO)/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 (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one?

The InChIKey is UPTLHBZQCSCZQQ-NBGIZEACSA-N. The full InChI is InChI=1S/C35H48ClN3O6S/c1-24-7-6-15-35(44-3,23-37-16-18-40)31-13-10-28(31)21-39-17-5-4-8-26-19-30(36)12-9-29(26)22-45-33-14-11-27(20-32(33)39)34(41)38-46(42,43)25(24)2/h6,9,11-12,14-15,19-20,24-25,28,31,37,40H,4-5,7-8,10,13,16-18,21-23H2,1-3H3,(H,38,41)/b15-6-/t24-,25+,28-,31+,35-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one?

(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one has a molecular weight of 674.30 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2-hydroxyethylamino)methyl]-23-methoxy-27,28-dimethyl-29,29-dioxo-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-31-one is sourced from PubChem (CID 142444397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).