(20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one

C38H50ClN3O6S — CID 146528745

About (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one

(20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one (PubChem CID 146528745) has the molecular formula C38H50ClN3O6S and a molecular weight of 712.35 g/mol. Its IUPAC name is (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one.

Molecular Properties

• Compound Name: (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one
• PubChem CID: 146528745
• Molecular Formula: C38H50ClN3O6S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.31
• IUPAC Name: (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one
• SMILES: CO[C@@]1(CC(=O)N2CCC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C38H50ClN3O6S/c1-26-8-6-17-38(47-3,24-36(43)41-19-7-20-41)33-14-11-31(33)25-42-18-5-4-9-29-22-32(39)13-10-28(29)16-21-48-35-15-12-30(23-34(35)42)37(44)40-49(45,46)27(26)2/h6,10,12-13,15,17,22-23,26-27,31,33H,4-5,7-9,11,14,16,18-21,24-25H2,1-3H3,(H,40,44)/b17-6+/t26-,27+,31-,33+,38+/m0/s1
• InChIKey: OZBYABUTXRXFGP-UEVIRFDLSA-N
• XLogP: 6.18
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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 (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one?

The IUPAC name of (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one (CID 146528745) is (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one.

What is the SMILES notation for (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one?

The canonical SMILES for (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one is CO[C@@]1(CC(=O)N2CCC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one?

The InChIKey is OZBYABUTXRXFGP-UEVIRFDLSA-N. The full InChI is InChI=1S/C38H50ClN3O6S/c1-26-8-6-17-38(47-3,24-36(43)41-19-7-20-41)33-14-11-31(33)25-42-18-5-4-9-29-22-32(39)13-10-28(29)16-21-48-35-15-12-30(23-34(35)42)37(44)40-49(45,46)27(26)2/h6,10,12-13,15,17,22-23,26-27,31,33H,4-5,7-9,11,14,16,18-21,24-25H2,1-3H3,(H,40,44)/b17-6+/t26-,27+,31-,33+,38+/m0/s1.

What are the key properties of (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one?

(20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one has a molecular weight of 712.35 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (20R,23R,24S,25E,28S,29R)-24-[2-(azetidin-1-yl)-2-oxoethyl]-11-chloro-24-methoxy-28,29-dimethyl-30,30-dioxo-5-oxa-30λ6-thia-18,31-diazapentacyclo[16.14.2.04,34.08,13.020,23]tetratriaconta-1(33),2,4(34),8(13),9,11,25-heptaen-32-one is sourced from PubChem (CID 146528745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).