(1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol

C40H48N4O5 — CID 118016539

About (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol

(1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol (PubChem CID 118016539) has the molecular formula C40H48N4O5 and a molecular weight of 664.85 g/mol. Its IUPAC name is (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol.

Molecular Properties

• Compound Name: (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol
• PubChem CID: 118016539
• Molecular Formula: C40H48N4O5
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.36
• IUPAC Name: (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol
• SMILES: C=CCN1CC[C@]23c4c(ccc(O)c4O[C@H]2/C(C=C)=N/N=C(\CC)[C@@H]2Oc4c(O)ccc5c4[C@@]24CCN(CC=C)[C@H](C5)[C@@]4(C)O)C[C@@H]1[C@@H]3C
• InChI: InChI=1S/C40H48N4O5/c1-7-17-43-19-15-39-23(5)28(43)21-24-11-13-29(45)34(32(24)39)48-36(39)26(9-3)41-42-27(10-4)37-40-16-20-44(18-8-2)31(38(40,6)47)22-25-12-14-30(46)35(49-37)33(25)40/h7-9,11-14,23,28,31,36-37,45-47H,1-3,10,15-22H2,4-6H3/b41-26+,42-27+/t23-,28+,31+,36-,37-,38+,39-,40-/m0/s1
• InChIKey: YSNBRAWWANFFOB-FVNBRNACSA-N
• XLogP: 5.21
• TPSA: 110.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol?

The IUPAC name of (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol (CID 118016539) is (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol.

What is the SMILES notation for (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol?

The canonical SMILES for (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol is C=CCN1CC[C@]23c4c(ccc(O)c4O[C@H]2/C(C=C)=N/N=C(\CC)[C@@H]2Oc4c(O)ccc5c4[C@@]24CCN(CC=C)[C@H](C5)[C@@]4(C)O)C[C@@H]1[C@@H]3C.

What is the InChIKey of (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol?

The InChIKey is YSNBRAWWANFFOB-FVNBRNACSA-N. The full InChI is InChI=1S/C40H48N4O5/c1-7-17-43-19-15-39-23(5)28(43)21-24-11-13-29(45)34(32(24)39)48-36(39)26(9-3)41-42-27(10-4)37-40-16-20-44(18-8-2)31(38(40,6)47)22-25-12-14-30(46)35(49-37)33(25)40/h7-9,11-14,23,28,31,36-37,45-47H,1-3,10,15-22H2,4-6H3/b41-26+,42-27+/t23-,28+,31+,36-,37-,38+,39-,40-/m0/s1.

What are the key properties of (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol?

(1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol has a molecular weight of 664.85 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol is sourced from PubChem (CID 118016539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).