[(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

About [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59911515) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name	[(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID	59911515
Molecular Formula	C35H52O5
Molecular Weight	552.80 g/mol
Exact Mass	552.38
IUPAC Name	[(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES	CC1=C2[C@@H](C)C(C)(C)[C@@]3(C)C(C(OC(=O)c4ccccc4)C(O)(C[C@@H]1C(C)C)C2(C)C)C1(O)COC1CC3(C)C
InChI	InChI=1S/C35H52O5/c1-20(2)24-17-35(38)28(40-29(36)23-15-13-12-14-16-23)27-33(11,30(5,6)18-25-34(27,37)19-39-25)31(7,8)22(4)26(21(24)3)32(35,9)10/h12-16,20,22,24-25,27-28,37-38H,17-19H2,1-11H3/t22-,24-,25?,27?,28?,33+,34?,35?/m1/s1
InChIKey	DRQYXEYFUIKNMO-DFNDTUNHSA-N
XLogP	6.82
TPSA	75.99 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59911515) is [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](C)C(C)(C)[C@@]3(C)C(C(OC(=O)c4ccccc4)C(O)(C[C@@H]1C(C)C)C2(C)C)C1(O)COC1CC3(C)C.

What is the InChIKey of [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is DRQYXEYFUIKNMO-DFNDTUNHSA-N. The full InChI is InChI=1S/C35H52O5/c1-20(2)24-17-35(38)28(40-29(36)23-15-13-12-14-16-23)27-33(11,30(5,6)18-25-34(27,37)19-39-25)31(7,8)22(4)26(21(24)3)32(35,9)10/h12-16,20,22,24-25,27-28,37-38H,17-19H2,1-11H3/t22-,24-,25?,27?,28?,33+,34?,35?/m1/s1.

What are the key properties of [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 552.80 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,12S,15R)-1,4-dihydroxy-9,9,10,11,11,12,14,17,17-nonamethyl-15-propan-2-yl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59911515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).