(10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione

C44H53N7O5S — CID 162763493

About (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione

(10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione (PubChem CID 162763493) has the molecular formula C44H53N7O5S and a molecular weight of 792.02 g/mol. Its IUPAC name is (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione.

Molecular Properties

• Compound Name: (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione
• PubChem CID: 162763493
• Molecular Formula: C44H53N7O5S
• Molecular Weight: 792.02 g/mol
• Exact Mass: 791.38
• IUPAC Name: (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione
• SMILES: CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@@]1(CCC=C1C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C)CC3)cc1-2
• InChI: InChI=1S/C44H53N7O5S/c1-7-50-34-13-12-27-20-29(34)36-37(40(55-6)38-30(39(36)50)21-28(23-45-38)49-18-16-48(5)17-19-49)43(3,4)25-56-41(53)32-11-9-15-51(47-32)42(54)44(14-8-10-31(44)26(2)52)22-35-46-33(27)24-57-35/h10,12-13,20-21,23-24,32,37,40,47H,7-9,11,14-19,22,25H2,1-6H3/t32-,37?,40-,44+/m0/s1
• InChIKey: VGUMWEAOYWRMTC-AIMAWWQNSA-N
• XLogP: 6.30
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.02
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione?

The IUPAC name of (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione (CID 162763493) is (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione.

What is the SMILES notation for (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione?

The canonical SMILES for (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione is CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@@]1(CCC=C1C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C)CC3)cc1-2.

What is the InChIKey of (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione?

The InChIKey is VGUMWEAOYWRMTC-AIMAWWQNSA-N. The full InChI is InChI=1S/C44H53N7O5S/c1-7-50-34-13-12-27-20-29(34)36-37(40(55-6)38-30(39(36)50)21-28(23-45-38)49-18-16-48(5)17-19-49)43(3,4)25-56-41(53)32-11-9-15-51(47-32)42(54)44(14-8-10-31(44)26(2)52)22-35-46-33(27)24-57-35/h10,12-13,20-21,23-24,32,37,40,47H,7-9,11,14-19,22,25H2,1-6H3/t32-,37?,40-,44+/m0/s1.

What are the key properties of (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione?

(10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione has a molecular weight of 792.02 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione is sourced from PubChem (CID 162763493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).