(1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C56H79N3O7 — CID 163064156

About (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

(1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 163064156) has the molecular formula C56H79N3O7 and a molecular weight of 906.26 g/mol. Its IUPAC name is (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

• Compound Name: (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
• PubChem CID: 163064156
• Molecular Formula: C56H79N3O7
• Molecular Weight: 906.26 g/mol
• Exact Mass: 905.59
• IUPAC Name: (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
• SMILES: CCc1c(Cc2cc(C)cc(C3(O)CCOCC3)c2)c2[nH]cc3c2n1C[C@H]1C2=C(C(=O)C[C@]2(C)[C@@]2(C)CC[C@@H]4[C@@](C)(CCC(=O)[C@@]4(C)CCNC)[C@H]2[C@@H]1O)[C@](C)(C[C@@H](O)[C@H]1OC1(C)C)CC3
• InChI: InChI=1S/C56H79N3O7/c1-11-38-36(27-33-24-32(2)25-35(26-33)56(64)19-22-65-23-20-56)45-46-34(30-58-45)12-15-51(5,28-40(61)49-50(3,4)66-49)44-39(60)29-55(9)43(44)37(31-59(38)46)47(63)48-53(7)16-14-42(62)52(6,18-21-57-10)41(53)13-17-54(48,55)8/h24-26,30,37,40-41,47-49,57-58,61,63-64H,11-23,27-29,31H2,1-10H3/t37-,40+,41-,47+,48+,49+,51-,52-,53+,54-,55-/m0/s1
• InChIKey: AKBRRJIACICXIA-XKKKKGPXSA-N
• XLogP: 8.59
• TPSA: 149.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.26
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The IUPAC name of (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 163064156) is (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

What is the SMILES notation for (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The canonical SMILES for (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CCc1c(Cc2cc(C)cc(C3(O)CCOCC3)c2)c2[nH]cc3c2n1C[C@H]1C2=C(C(=O)C[C@]2(C)[C@@]2(C)CC[C@@H]4[C@@](C)(CCC(=O)[C@@]4(C)CCNC)[C@H]2[C@@H]1O)[C@](C)(C[C@@H](O)[C@H]1OC1(C)C)CC3.

What is the InChIKey of (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The InChIKey is AKBRRJIACICXIA-XKKKKGPXSA-N. The full InChI is InChI=1S/C56H79N3O7/c1-11-38-36(27-33-24-32(2)25-35(26-33)56(64)19-22-65-23-20-56)45-46-34(30-58-45)12-15-51(5,28-40(61)49-50(3,4)66-49)44-39(60)29-55(9)43(44)37(31-59(38)46)47(63)48-53(7)16-14-42(62)52(6,18-21-57-10)41(53)13-17-54(48,55)8/h24-26,30,37,40-41,47-49,57-58,61,63-64H,11-23,27-29,31H2,1-10H3/t37-,40+,41-,47+,48+,49+,51-,52-,53+,54-,55-/m0/s1.

What are the key properties of (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

(1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 906.26 g/mol, XLogP of 8.59, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-24-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 163064156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).