dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate

C35H30O7 — CID 11330475

IUPACdimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@@H]3[C@H]1[C@@H]1C[C@H]3c3c1c(OC)c1ccccc1c3OC)[C@@H]1c3cccc4cccc(c34)[C@@H]12
InChIInChI=1S/C35H30O7/c1-38-30-17-11-5-6-12-18(17)31(39-2)25-22-15-21(24(25)30)28-29(22)35(33(37)41-4)27-20-14-8-10-16-9-7-13-19(23(16)20)26(27)34(28,42-35)32(36)40-3/h5-14,21-22,26-29H,15H2,1-4H3/t21-,22+,26+,27-,28-,29+,34+,35-
InChIKeyFLUNRRZJGMVQFU-QHXLKANRSA-N
MW562.62 g/mol
LogP5.58
Rot. Bonds4

About dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate

dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate (PubChem CID 11330475) has the molecular formula C35H30O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate
PubChem CID11330475
Molecular FormulaC35H30O7
Molecular Weight562.62 g/mol
Exact Mass562.20
IUPAC Namedimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@@H]3[C@H]1[C@@H]1C[C@H]3c3c1c(OC)c1ccccc1c3OC)[C@@H]1c3cccc4cccc(c34)[C@@H]12
InChIInChI=1S/C35H30O7/c1-38-30-17-11-5-6-12-18(17)31(39-2)25-22-15-21(24(25)30)28-29(22)35(33(37)41-4)27-20-14-8-10-16-9-7-13-19(23(16)20)26(27)34(28,42-35)32(36)40-3/h5-14,21-22,26-29H,15H2,1-4H3/t21-,22+,26+,27-,28-,29+,34+,35-
InChIKeyFLUNRRZJGMVQFU-QHXLKANRSA-N
XLogP5.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate (CID 11330475) is dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate is COC(=O)[C@@]12O[C@@](C(=O)OC)([C@@H]3[C@H]1[C@@H]1C[C@H]3c3c1c(OC)c1ccccc1c3OC)[C@@H]1c3cccc4cccc(c34)[C@@H]12.
What is the InChIKey of dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate?
The InChIKey is FLUNRRZJGMVQFU-QHXLKANRSA-N. The full InChI is InChI=1S/C35H30O7/c1-38-30-17-11-5-6-12-18(17)31(39-2)25-22-15-21(24(25)30)28-29(22)35(33(37)41-4)27-20-14-8-10-16-9-7-13-19(23(16)20)26(27)34(28,42-35)32(36)40-3/h5-14,21-22,26-29H,15H2,1-4H3/t21-,22+,26+,27-,28-,29+,34+,35-.
What are the key properties of dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate?
dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate has a molecular weight of 562.62 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate is sourced from PubChem (CID 11330475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).