(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C31H45NO5 — CID 10118431

IUPAC(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO5/c1-22-16-17-36-27(20-22)14-15-30(35-4)29-12-5-8-25(33)19-23(2)18-24(3)21-28-11-6-9-26(37-28)10-7-13-31(34)32-29/h5-9,13-16,24-30,33H,2,10-12,17-21H2,1,3-4H3,(H,32,34)/b8-5+,13-7-,15-14+/t24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyIMTPYHQJWHXHIW-LVVSWDFASA-N
MW511.70 g/mol
LogP5.12
Rot. Bonds4

About (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 10118431) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID10118431
Molecular FormulaC31H45NO5
Molecular Weight511.70 g/mol
Exact Mass511.33
IUPAC Name(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO5/c1-22-16-17-36-27(20-22)14-15-30(35-4)29-12-5-8-25(33)19-23(2)18-24(3)21-28-11-6-9-26(37-28)10-7-13-31(34)32-29/h5-9,13-16,24-30,33H,2,10-12,17-21H2,1,3-4H3,(H,32,34)/b8-5+,13-7-,15-14+/t24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyIMTPYHQJWHXHIW-LVVSWDFASA-N
XLogP5.12
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 10118431) is (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@@H](O)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is IMTPYHQJWHXHIW-LVVSWDFASA-N. The full InChI is InChI=1S/C31H45NO5/c1-22-16-17-36-27(20-22)14-15-30(35-4)29-12-5-8-25(33)19-23(2)18-24(3)21-28-11-6-9-26(37-28)10-7-13-31(34)32-29/h5-9,13-16,24-30,33H,2,10-12,17-21H2,1,3-4H3,(H,32,34)/b8-5+,13-7-,15-14+/t24-,25+,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 511.70 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 10118431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).