methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

About methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 6440304) has the molecular formula C35H46O12 and a molecular weight of 658.74 g/mol. Its IUPAC name is methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

Compound Name	methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID	6440304
Molecular Formula	C35H46O12
Molecular Weight	658.74 g/mol
Exact Mass	658.30
IUPAC Name	methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES	COC(=O)[C@@]12OCC34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)/C=C(\C)C(C)C)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
InChI	InChI=1S/C35H46O12/c1-15(2)17(5)10-23(37)46-26-19(7)20-12-22-34-14-44-35(32(42)43-9,30(40)25(39)28(34)33(20,8)13-21(26)36)29(34)27(31(41)45-22)47-24(38)11-18(6)16(3)4/h10-11,15-16,20,22,25,27-30,39-40H,12-14H2,1-9H3/b17-10+,18-11+/t20-,22+,25+,27+,28+,29+,30-,33-,34?,35+/m0/s1
InChIKey	LXEYSQZFCYDOPU-RMQNFBSTSA-N
XLogP	2.74
TPSA	171.96 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The IUPAC name of methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 6440304) is methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

What is the SMILES notation for methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The canonical SMILES for methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12OCC34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)/C=C(\C)C(C)C)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O.

What is the InChIKey of methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The InChIKey is LXEYSQZFCYDOPU-RMQNFBSTSA-N. The full InChI is InChI=1S/C35H46O12/c1-15(2)17(5)10-23(37)46-26-19(7)20-12-22-34-14-44-35(32(42)43-9,30(40)25(39)28(34)33(20,8)13-21(26)36)29(34)27(31(41)45-22)47-24(38)11-18(6)16(3)4/h10-11,15-16,20,22,25,27-30,39-40H,12-14H2,1-9H3/b17-10+,18-11+/t20-,22+,25+,27+,28+,29+,30-,33-,34?,35+/m0/s1.

What are the key properties of methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 658.74 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 6440304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).