(22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one

C43H48N4O3 — CID 164793831

About (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one

(22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one (PubChem CID 164793831) has the molecular formula C43H48N4O3 and a molecular weight of 668.88 g/mol. Its IUPAC name is (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one.

Molecular Properties

• Compound Name: (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one
• PubChem CID: 164793831
• Molecular Formula: C43H48N4O3
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.37
• IUPAC Name: (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one
• SMILES: CCCC[C@@H]1c2[nH]c(cc3nc(cc4nc(cc5[nH]c6c(c5C)C=C(OC)C(=O)c26)C(CC)=C4C)C([C@H](C)OCc2ccccc2)=C3C)[C@H]1C
• InChI: InChI=1S/C43H48N4O3/c1-9-11-17-30-24(4)33-19-35-26(6)39(27(7)50-22-28-15-13-12-14-16-28)37(45-35)21-32-23(3)29(10-2)36(44-32)20-34-25(5)31-18-38(49-8)43(48)40(41(30)46-33)42(31)47-34/h12-16,18-21,24,27,30,46-47H,9-11,17,22H2,1-8H3/b33-19-,36-20-,37-21-,41-40+/t24-,27-,30-/m0/s1
• InChIKey: XVTZLTUVDSKSLR-XNSSTALGSA-N
• XLogP: 10.48
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one?

The IUPAC name of (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one (CID 164793831) is (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one.

What is the SMILES notation for (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one?

The canonical SMILES for (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one is CCCC[C@@H]1c2[nH]c(cc3nc(cc4nc(cc5[nH]c6c(c5C)C=C(OC)C(=O)c26)C(CC)=C4C)C([C@H](C)OCc2ccccc2)=C3C)[C@H]1C.

What is the InChIKey of (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one?

The InChIKey is XVTZLTUVDSKSLR-XNSSTALGSA-N. The full InChI is InChI=1S/C43H48N4O3/c1-9-11-17-30-24(4)33-19-35-26(6)39(27(7)50-22-28-15-13-12-14-16-28)37(45-35)21-32-23(3)29(10-2)36(44-32)20-34-25(5)31-18-38(49-8)43(48)40(41(30)46-33)42(31)47-34/h12-16,18-21,24,27,30,46-47H,9-11,17,22H2,1-8H3/b33-19-,36-20-,37-21-,41-40+/t24-,27-,30-/m0/s1.

What are the key properties of (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one?

(22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one has a molecular weight of 668.88 g/mol, XLogP of 10.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (22S,23S)-23-butyl-12-ethyl-4-methoxy-13,18,22,27-tetramethyl-17-[(1S)-1-phenylmethoxyethyl]-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-3-one is sourced from PubChem (CID 164793831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).