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

C30H43O5P — CID 91152753

IUPAC(1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(OP)C=CC[C@@H](CC=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C30H43O5P/c1-22-16-17-32-27(19-22)12-4-9-26-10-6-14-29(35-36)21-24(3)18-23(2)20-28-13-5-8-25(33-28)11-7-15-30(31)34-26/h4-8,12,14-16,23,25-29H,3,9-11,13,17-21,36H2,1-2H3/t23-,25-,26+,27+,28-,29?/m0/s1
InChIKeyFPUCXYAUQVKFJD-SXBJYHEISA-N
MW514.64 g/mol
LogP6.74
Rot. Bonds4

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

(1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 91152753) has the molecular formula C30H43O5P and a molecular weight of 514.64 g/mol. Its IUPAC name is (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID91152753
Molecular FormulaC30H43O5P
Molecular Weight514.64 g/mol
Exact Mass514.28
IUPAC Name(1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(OP)C=CC[C@@H](CC=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C30H43O5P/c1-22-16-17-32-27(19-22)12-4-9-26-10-6-14-29(35-36)21-24(3)18-23(2)20-28-13-5-8-25(33-28)11-7-15-30(31)34-26/h4-8,12,14-16,23,25-29H,3,9-11,13,17-21,36H2,1-2H3/t23-,25-,26+,27+,28-,29?/m0/s1
InChIKeyFPUCXYAUQVKFJD-SXBJYHEISA-N
XLogP6.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 91152753) is (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(OP)C=CC[C@@H](CC=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,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is FPUCXYAUQVKFJD-SXBJYHEISA-N. The full InChI is InChI=1S/C30H43O5P/c1-22-16-17-32-27(19-22)12-4-9-26-10-6-14-29(35-36)21-24(3)18-23(2)20-28-13-5-8-25(33-28)11-7-15-30(31)34-26/h4-8,12,14-16,23,25-29H,3,9-11,13,17-21,36H2,1-2H3/t23-,25-,26+,27+,28-,29?/m0/s1.
What are the key properties of (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 514.64 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,15S,17R)-15-methyl-7-[3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-11-phosphanyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 91152753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).