[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium

C43H52N5O6+ — CID 162763527

About [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium

[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium (PubChem CID 162763527) has the molecular formula C43H52N5O6+ and a molecular weight of 734.92 g/mol. Its IUPAC name is [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium
• PubChem CID: 162763527
• Molecular Formula: C43H52N5O6+
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.39
• IUPAC Name: [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium
• SMILES: C#[N+]N1CCCCC(=O)OCC(C)(C)Cc2c(-c3cccnc3[C@H](C)OC)n(CC)c3ccc(cc23)-c2cc(O)cc(c2)C[C@H](NC(=O)[C@@H]2C[C@H]2C)C1=O
• InChI: InChI=1S/C43H51N5O6/c1-8-47-37-15-14-29-23-34(37)35(40(47)32-12-11-16-45-39(32)27(3)53-7)24-43(4,5)25-54-38(50)13-9-10-17-48(44-6)42(52)36(46-41(51)33-18-26(33)2)21-28-19-30(29)22-31(49)20-28/h6,11-12,14-16,19-20,22-23,26-27,33,36H,8-10,13,17-18,21,24-25H2,1-5,7H3,(H-,46,49,51)/p+1/t26-,27+,33-,36+/m1/s1
• InChIKey: NKLQXXIDBBIXJM-YTENHRSKSA-O
• XLogP: 7.49
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium?

The IUPAC name of [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium (CID 162763527) is [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium.

What is the SMILES notation for [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium?

The canonical SMILES for [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium is C#[N+]N1CCCCC(=O)OCC(C)(C)Cc2c(-c3cccnc3[C@H](C)OC)n(CC)c3ccc(cc23)-c2cc(O)cc(c2)C[C@H](NC(=O)[C@@H]2C[C@H]2C)C1=O.

What is the InChIKey of [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium?

The InChIKey is NKLQXXIDBBIXJM-YTENHRSKSA-O. The full InChI is InChI=1S/C43H51N5O6/c1-8-47-37-15-14-29-23-34(37)35(40(47)32-12-11-16-45-39(32)27(3)53-7)24-43(4,5)25-54-38(50)13-9-10-17-48(44-6)42(52)36(46-41(51)33-18-26(33)2)21-28-19-30(29)22-31(49)20-28/h6,11-12,14-16,19-20,22-23,26-27,33,36H,8-10,13,17-18,21,24-25H2,1-5,7H3,(H-,46,49,51)/p+1/t26-,27+,33-,36+/m1/s1.

What are the key properties of [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium?

[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium has a molecular weight of 734.92 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-10-yl]-methylidyneazanium is sourced from PubChem (CID 162763527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).