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

C30H43NO4 — CID 10140736

IUPAC(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C30H43NO4/c1-22-16-17-34-28(20-22)13-5-9-25-8-4-10-26(32)19-23(2)18-24(3)21-29-14-6-11-27(35-29)12-7-15-30(33)31-25/h4-7,10-11,13,15-16,24-29,32H,2,8-9,12,14,17-21H2,1,3H3,(H,31,33)/b10-4+,13-5+,15-7-/t24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyFLCVFHCXJOAKFO-UMWWGBETSA-N
MW481.68 g/mol
LogP5.50
Rot. Bonds3

About (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 10140736) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID10140736
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C30H43NO4/c1-22-16-17-34-28(20-22)13-5-9-25-8-4-10-26(32)19-23(2)18-24(3)21-29-14-6-11-27(35-29)12-7-15-30(33)31-25/h4-7,10-11,13,15-16,24-29,32H,2,8-9,12,14,17-21H2,1,3H3,(H,31,33)/b10-4+,13-5+,15-7-/t24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyFLCVFHCXJOAKFO-UMWWGBETSA-N
XLogP5.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 10140736) is (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is FLCVFHCXJOAKFO-UMWWGBETSA-N. The full InChI is InChI=1S/C30H43NO4/c1-22-16-17-34-28(20-22)13-5-9-25-8-4-10-26(32)19-23(2)18-24(3)21-29-14-6-11-27(35-29)12-7-15-30(33)31-25/h4-7,10-11,13,15-16,24-29,32H,2,8-9,12,14,17-21H2,1,3H3,(H,31,33)/b10-4+,13-5+,15-7-/t24-,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-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-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 481.68 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-15-methyl-7-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-21-oxa-6-azabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 10140736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).