(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C33H47NO12 — CID 90787060

IUPAC(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC1C(=O)C(=O)C2C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC(O)(C(O)CC3(O)COC3CC1O)C2C
InChIInChI=1S/C33H47NO12/c1-16-20(35)12-23-32(42,15-44-23)14-22(36)33(43)13-21(17(2)24(18(33)3)27(38)26(16)37)45-29(40)28(39)25(19-10-8-7-9-11-19)34-30(41)46-31(4,5)6/h7-11,16-18,20-25,28,35-36,39,42-43H,12-15H2,1-6H3,(H,34,41)
InChIKeyRERVKXREJIBTTA-UHFFFAOYSA-N
MW649.73 g/mol
LogP0.97
Rot. Bonds5

About (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 90787060) has the molecular formula C33H47NO12 and a molecular weight of 649.73 g/mol. Its IUPAC name is (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID90787060
Molecular FormulaC33H47NO12
Molecular Weight649.73 g/mol
Exact Mass649.31
IUPAC Name(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC1C(=O)C(=O)C2C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC(O)(C(O)CC3(O)COC3CC1O)C2C
InChIInChI=1S/C33H47NO12/c1-16-20(35)12-23-32(42,15-44-23)14-22(36)33(43)13-21(17(2)24(18(33)3)27(38)26(16)37)45-29(40)28(39)25(19-10-8-7-9-11-19)34-30(41)46-31(4,5)6/h7-11,16-18,20-25,28,35-36,39,42-43H,12-15H2,1-6H3,(H,34,41)
InChIKeyRERVKXREJIBTTA-UHFFFAOYSA-N
XLogP0.97
TPSA209.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 90787060) is (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC1C(=O)C(=O)C2C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC(O)(C(O)CC3(O)COC3CC1O)C2C.
What is the InChIKey of (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is RERVKXREJIBTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO12/c1-16-20(35)12-23-32(42,15-44-23)14-22(36)33(43)13-21(17(2)24(18(33)3)27(38)26(16)37)45-29(40)28(39)25(19-10-8-7-9-11-19)34-30(41)46-31(4,5)6/h7-11,16-18,20-25,28,35-36,39,42-43H,12-15H2,1-6H3,(H,34,41).
What are the key properties of (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 649.73 g/mol, XLogP of 0.97, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 90787060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).