(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

C30H42O6 — CID 90710363

IUPAC(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
SMILESC=C1CC(O)C=CC[C@@H]([C@@H](O)C=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C30H42O6/c1-21-15-16-34-26(19-21)13-14-28(32)29-11-4-7-24(31)18-22(2)17-23(3)20-27-10-5-8-25(35-27)9-6-12-30(33)36-29/h4-8,12-15,23-29,31-32H,2,9-11,16-20H2,1,3H3/t23-,24?,25-,26+,27-,28-,29-/m0/s1
InChIKeyZKIKAHJTOCTYNQ-GOGMOXHNSA-N
MW498.66 g/mol
LogP4.89
Rot. Bonds3

About (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

(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 (PubChem CID 90710363) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90710363
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(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
SMILESC=C1CC(O)C=CC[C@@H]([C@@H](O)C=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C30H42O6/c1-21-15-16-34-26(19-21)13-14-28(32)29-11-4-7-24(31)18-22(2)17-23(3)20-27-10-5-8-25(35-27)9-6-12-30(33)36-29/h4-8,12-15,23-29,31-32H,2,9-11,16-20H2,1,3H3/t23-,24?,25-,26+,27-,28-,29-/m0/s1
InChIKeyZKIKAHJTOCTYNQ-GOGMOXHNSA-N
XLogP4.89
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
[(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 42622625
(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709891
(1R,7S,11S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 91243303
(1R,3Z,7S,9E,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027017
(1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90823207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC(O)C=CC[C@@H]([C@@H](O)C=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (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?
The InChIKey is ZKIKAHJTOCTYNQ-GOGMOXHNSA-N. The full InChI is InChI=1S/C30H42O6/c1-21-15-16-34-26(19-21)13-14-28(32)29-11-4-7-24(31)18-22(2)17-23(3)20-27-10-5-8-25(35-27)9-6-12-30(33)36-29/h4-8,12-15,23-29,31-32H,2,9-11,16-20H2,1,3H3/t23-,24?,25-,26+,27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.66 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90710363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).