[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate

C36H44O9 — CID 139255311

IUPAC[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
SMILESC=C[C@H](OC(=O)C(=C)C)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C36H44O9/c1-8-24(43-30(38)20(2)3)26-21(4)28(37)33(7)16-17-34-19-35(40)25(32(5,6)44-31(35)39)15-14-23(34)29(36(41,45-34)27(26)33)42-18-22-12-10-9-11-13-22/h8-14,21,24-27,29,40-41H,1-2,15-19H2,3-7H3/t21-,24-,25-,26+,27-,29-,33-,34-,35+,36-/m0/s1
InChIKeyPHYZZMZKNFLXHZ-KACOSLMRSA-N
MW620.74 g/mol
LogP4.36
Rot. Bonds7

About [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate

[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate (PubChem CID 139255311) has the molecular formula C36H44O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
PubChem CID139255311
Molecular FormulaC36H44O9
Molecular Weight620.74 g/mol
Exact Mass620.30
IUPAC Name[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
SMILESC=C[C@H](OC(=O)C(=C)C)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C36H44O9/c1-8-24(43-30(38)20(2)3)26-21(4)28(37)33(7)16-17-34-19-35(40)25(32(5,6)44-31(35)39)15-14-23(34)29(36(41,45-34)27(26)33)42-18-22-12-10-9-11-13-22/h8-14,21,24-27,29,40-41H,1-2,15-19H2,3-7H3/t21-,24-,25-,26+,27-,29-,33-,34-,35+,36-/m0/s1
InChIKeyPHYZZMZKNFLXHZ-KACOSLMRSA-N
XLogP4.36
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.74
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate (CID 139255311) is [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate is C=C[C@H](OC(=O)C(=C)C)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12.
What is the InChIKey of [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
The InChIKey is PHYZZMZKNFLXHZ-KACOSLMRSA-N. The full InChI is InChI=1S/C36H44O9/c1-8-24(43-30(38)20(2)3)26-21(4)28(37)33(7)16-17-34-19-35(40)25(32(5,6)44-31(35)39)15-14-23(34)29(36(41,45-34)27(26)33)42-18-22-12-10-9-11-13-22/h8-14,21,24-27,29,40-41H,1-2,15-19H2,3-7H3/t21-,24-,25-,26+,27-,29-,33-,34-,35+,36-/m0/s1.
What are the key properties of [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
[(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate has a molecular weight of 620.74 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139255311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).