(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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

C30H43NO5 — CID 10117669

IUPAC(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C30H43NO5/c1-21-15-16-35-26(19-21)13-14-29(33)28-11-4-7-24(32)18-22(2)17-23(3)20-27-10-5-8-25(36-27)9-6-12-30(34)31-28/h4-8,12-15,23-29,32-33H,2,9-11,16-20H2,1,3H3,(H,31,34)/b7-4+,12-6-,14-13+/t23-,24+,25-,26+,27-,28-,29-/m0/s1
InChIKeyYUGSZWLPADOLEX-NHYARIHUSA-N
MW497.68 g/mol
LogP4.47
Rot. Bonds3

About (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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-hydroxy-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 10117669) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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-hydroxy-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 CID10117669
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C30H43NO5/c1-21-15-16-35-26(19-21)13-14-29(33)28-11-4-7-24(32)18-22(2)17-23(3)20-27-10-5-8-25(36-27)9-6-12-30(34)31-28/h4-8,12-15,23-29,32-33H,2,9-11,16-20H2,1,3H3,(H,31,34)/b7-4+,12-6-,14-13+/t23-,24+,25-,26+,27-,28-,29-/m0/s1
InChIKeyYUGSZWLPADOLEX-NHYARIHUSA-N
XLogP4.47
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.47
H-Bond Donors ≤ 53
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-hydroxy-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-hydroxy-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-hydroxy-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 10117669) is (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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-hydroxy-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-hydroxy-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](O)/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-7-[(E,1S)-1-hydroxy-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 YUGSZWLPADOLEX-NHYARIHUSA-N. The full InChI is InChI=1S/C30H43NO5/c1-21-15-16-35-26(19-21)13-14-29(33)28-11-4-7-24(32)18-22(2)17-23(3)20-27-10-5-8-25(36-27)9-6-12-30(34)31-28/h4-8,12-15,23-29,32-33H,2,9-11,16-20H2,1,3H3,(H,31,34)/b7-4+,12-6-,14-13+/t23-,24+,25-,26+,27-,28-,29-/m0/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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-hydroxy-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 497.68 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 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-hydroxy-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 10117669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).