(22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid

C32H42ClN3O6S — CID 153341409

About (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid

(22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid (PubChem CID 153341409) has the molecular formula C32H42ClN3O6S and a molecular weight of 632.22 g/mol. Its IUPAC name is (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid.

Molecular Properties

• Compound Name: (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid
• PubChem CID: 153341409
• Molecular Formula: C32H42ClN3O6S
• Molecular Weight: 632.22 g/mol
• Exact Mass: 631.25
• IUPAC Name: (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid
• SMILES: CC12CC[C@H]1[C@@H](O)/C=C\CCCN(S(=O)O)C[C@@](O)(C(N)=O)c1ccc3c(c1)N(CCCCc1cc(Cl)ccc1CO3)C2
• InChI: InChI=1S/C32H42ClN3O6S/c1-31-14-13-26(31)28(37)8-3-2-5-16-36(43(40)41)21-32(39,30(34)38)24-10-12-29-27(18-24)35(20-31)15-6-4-7-22-17-25(33)11-9-23(22)19-42-29/h3,8-12,17-18,26,28,37,39H,2,4-7,13-16,19-21H2,1H3,(H2,34,38)(H,40,41)/b8-3-/t26-,28-,31?,32-/m0/s1
• InChIKey: ZNDNXUDQHUBUIA-VCHWJASZSA-N
• XLogP: 4.30
• TPSA: 136.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.22
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid?

The IUPAC name of (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid (CID 153341409) is (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid.

What is the SMILES notation for (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid?

The canonical SMILES for (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid is CC12CC[C@H]1[C@@H](O)/C=C\CCCN(S(=O)O)C[C@@](O)(C(N)=O)c1ccc3c(c1)N(CCCCc1cc(Cl)ccc1CO3)C2.

What is the InChIKey of (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid?

The InChIKey is ZNDNXUDQHUBUIA-VCHWJASZSA-N. The full InChI is InChI=1S/C32H42ClN3O6S/c1-31-14-13-26(31)28(37)8-3-2-5-16-36(43(40)41)21-32(39,30(34)38)24-10-12-29-27(18-24)35(20-31)15-6-4-7-22-17-25(33)11-9-23(22)19-42-29/h3,8-12,17-18,26,28,37,39H,2,4-7,13-16,19-21H2,1H3,(H2,34,38)(H,40,41)/b8-3-/t26-,28-,31?,32-/m0/s1.

What are the key properties of (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid?

(22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid has a molecular weight of 632.22 g/mol, XLogP of 4.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid is sourced from PubChem (CID 153341409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).