(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one

C25H36N3O6P — CID 88878135

IUPAC(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one
SMILESC=C(C)O[C@H]1CCC2[C@@H]3CCC(/C=C/OCOP(C)(=O)ON=[N+]=[N-])=C(/C=C/C(C)=O)C3CC[C@@]21C
InChIInChI=1S/C25H36N3O6P/c1-17(2)33-24-11-10-23-22-9-7-19(13-15-31-16-32-35(5,30)34-28-27-26)20(8-6-18(3)29)21(22)12-14-25(23,24)4/h6,8,13,15,21-24H,1,7,9-12,14,16H2,2-5H3/b8-6+,15-13+/t21?,22-,23?,24+,25+,35?/m1/s1
InChIKeyJYSINNGGJGNSSZ-LXHNZHRLSA-N
MW505.55 g/mol
LogP7.15
Rot. Bonds11

About (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one

(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one (PubChem CID 88878135) has the molecular formula C25H36N3O6P and a molecular weight of 505.55 g/mol. Its IUPAC name is (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one
PubChem CID88878135
Molecular FormulaC25H36N3O6P
Molecular Weight505.55 g/mol
Exact Mass505.23
IUPAC Name(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one
SMILESC=C(C)O[C@H]1CCC2[C@@H]3CCC(/C=C/OCOP(C)(=O)ON=[N+]=[N-])=C(/C=C/C(C)=O)C3CC[C@@]21C
InChIInChI=1S/C25H36N3O6P/c1-17(2)33-24-11-10-23-22-9-7-19(13-15-31-16-32-35(5,30)34-28-27-26)20(8-6-18(3)29)21(22)12-14-25(23,24)4/h6,8,13,15,21-24H,1,7,9-12,14,16H2,2-5H3/b8-6+,15-13+/t21?,22-,23?,24+,25+,35?/m1/s1
InChIKeyJYSINNGGJGNSSZ-LXHNZHRLSA-N
XLogP7.15
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one (CID 88878135) is (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one is C=C(C)O[C@H]1CCC2[C@@H]3CCC(/C=C/OCOP(C)(=O)ON=[N+]=[N-])=C(/C=C/C(C)=O)C3CC[C@@]21C.
What is the InChIKey of (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one?
The InChIKey is JYSINNGGJGNSSZ-LXHNZHRLSA-N. The full InChI is InChI=1S/C25H36N3O6P/c1-17(2)33-24-11-10-23-22-9-7-19(13-15-31-16-32-35(5,30)34-28-27-26)20(8-6-18(3)29)21(22)12-14-25(23,24)4/h6,8,13,15,21-24H,1,7,9-12,14,16H2,2-5H3/b8-6+,15-13+/t21?,22-,23?,24+,25+,35?/m1/s1.
What are the key properties of (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one?
(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one has a molecular weight of 505.55 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one is sourced from PubChem (CID 88878135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).