(3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 23524037

IUPAC(3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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=C1CC(O)/C=C\CC(C(O)/C=C/C2CC(C)=CCO2)NC(=O)/C=C\CC2C=CCC(CC(C)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+
InChIKeyYUGSZWLPADOLEX-GIVHSJCHSA-N
MW497.68 g/mol
LogP4.47
Rot. Bonds3

About (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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

(3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 23524037) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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(3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 CID23524037
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name(3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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=C1CC(O)/C=C\CC(C(O)/C=C/C2CC(C)=CCO2)NC(=O)/C=C\CC2C=CCC(CC(C)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+
InChIKeyYUGSZWLPADOLEX-GIVHSJCHSA-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 (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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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Related Compounds

(1R,7S,15S,17R)-11-hydroxy-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90710363
(1R,3Z,7S,9R,10S,11S,15S,17R)-9,10,11-trihydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
CID 59027027
(1R,3S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11443695
(8S,10S,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 143024817
(1R,3S,7S,8S,10R,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10207054
(1R,3S,7R,8R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 143024870
(1R,3R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 162916719
(1S,7S,8S,10R,12S,15E,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 177416964
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59026941
(1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione
CID 90726604
(3Z)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one
CID 23524035
(1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one
CID 59119532

Frequently Asked Questions

What is the IUPAC name of (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 23524037) is (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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=C1CC(O)/C=C\CC(C(O)/C=C/C2CC(C)=CCO2)NC(=O)/C=C\CC2C=CCC(CC(C)C1)O2.
What is the InChIKey of (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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-GIVHSJCHSA-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+.
What are the key properties of (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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?
(3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 (3Z,9Z)-11-hydroxy-7-[(E)-1-hydroxy-3-(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 23524037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).