(10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione

C40H50N8O4S — CID 177220021

About (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione

(10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione (PubChem CID 177220021) has the molecular formula C40H50N8O4S and a molecular weight of 738.96 g/mol. Its IUPAC name is (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione.

Molecular Properties

• Compound Name: (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione
• PubChem CID: 177220021
• Molecular Formula: C40H50N8O4S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.37
• IUPAC Name: (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione
• SMILES: CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C4CC4)CC3)cc1-2
• InChI: InChI=1S/C40H50N8O4S/c1-5-47-31-11-8-23-17-26(31)33-34(37(51-4)35-27(36(33)47)18-25(20-42-35)46-15-13-45(14-16-46)24-9-10-24)40(2,3)22-52-39(50)29-7-6-12-48(44-29)38(49)28(41)19-32-43-30(23)21-53-32/h8,11,17-18,20-21,24,28-29,34,37,44H,5-7,9-10,12-16,19,22,41H2,1-4H3/t28-,29-,34?,37-/m0/s1
• InChIKey: STETUJQKUOLZMF-IILOVSKZSA-N
• XLogP: 4.86
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione?

The IUPAC name of (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione (CID 177220021) is (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione.

What is the SMILES notation for (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione?

The canonical SMILES for (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione is CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C4CC4)CC3)cc1-2.

What is the InChIKey of (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione?

The InChIKey is STETUJQKUOLZMF-IILOVSKZSA-N. The full InChI is InChI=1S/C40H50N8O4S/c1-5-47-31-11-8-23-17-26(31)33-34(37(51-4)35-27(36(33)47)18-25(20-42-35)46-15-13-45(14-16-46)24-9-10-24)40(2,3)22-52-39(50)29-7-6-12-48(44-29)38(49)28(41)19-32-43-30(23)21-53-32/h8,11,17-18,20-21,24,28-29,34,37,44H,5-7,9-10,12-16,19,22,41H2,1-4H3/t28-,29-,34?,37-/m0/s1.

What are the key properties of (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione?

(10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione has a molecular weight of 738.96 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-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-15,21-dione is sourced from PubChem (CID 177220021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).