3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea

C40H51N7O6S — CID 166144940

About 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea

3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea (PubChem CID 166144940) has the molecular formula C40H51N7O6S and a molecular weight of 757.96 g/mol. Its IUPAC name is 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea
• PubChem CID: 166144940
• Molecular Formula: C40H51N7O6S
• Molecular Weight: 757.96 g/mol
• Exact Mass: 757.36
• IUPAC Name: 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea
• SMILES: CCn1c2c3c4cc(ccc41)C1=CSC(C[C@H](NC(=O)N(C)[C@@H]4CCOC4)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C3[C@H](OC)c3ncccc3-2)N1C
• InChI: InChI=1S/C40H51N7O6S/c1-7-46-29-13-12-23-18-26(29)32-33(36(51-6)34-25(35(32)46)10-8-15-41-34)40(2,3)22-53-38(49)27-11-9-16-47(43-27)37(48)28(19-31-45(5)30(23)21-54-31)42-39(50)44(4)24-14-17-52-20-24/h8,10,12-13,15,18,21,24,27-28,31,33,36,43H,7,9,11,14,16-17,19-20,22H2,1-6H3,(H,42,50)/t24-,27+,28+,31?,33?,36+/m1/s1
• InChIKey: AYNIZDXSUGHSHZ-UHHUJIQGSA-N
• XLogP: 5.08
• TPSA: 130.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea?

The IUPAC name of 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea (CID 166144940) is 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea.

What is the SMILES notation for 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea?

The canonical SMILES for 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea is CCn1c2c3c4cc(ccc41)C1=CSC(C[C@H](NC(=O)N(C)[C@@H]4CCOC4)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C3[C@H](OC)c3ncccc3-2)N1C.

What is the InChIKey of 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea?

The InChIKey is AYNIZDXSUGHSHZ-UHHUJIQGSA-N. The full InChI is InChI=1S/C40H51N7O6S/c1-7-46-29-13-12-23-18-26(29)32-33(36(51-6)34-25(35(32)46)10-8-15-41-34)40(2,3)22-53-38(49)27-11-9-16-47(43-27)37(48)28(19-31-45(5)30(23)21-54-31)42-39(50)44(4)24-14-17-52-20-24/h8,10,12-13,15,18,21,24,27-28,31,33,36,43H,7,9,11,14,16-17,19-20,22H2,1-6H3,(H,42,50)/t24-,27+,28+,31?,33?,36+/m1/s1.

What are the key properties of 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea?

3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea has a molecular weight of 757.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-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),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 166144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).