methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 50989090) has the molecular formula C28H36O11 and a molecular weight of 548.59 g/mol. Its IUPAC name is methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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	50989090
Molecular Formula	C28H36O11
Molecular Weight	548.59 g/mol
Exact Mass	548.23
IUPAC Name	methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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@@]12OC[C@]34C(C(O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)/C=C(\C)C(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)C(O)C42
InChI	InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-13(4)14-8-16-27-10-37-28(25(35)36-6,22(27)19(32)24(34)38-16)23(33)18(31)21(27)26(14,5)9-15(20)29/h7,11,14,16,18-19,21-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,18?,19?,21?,22?,23+,26-,27+,28-/m0/s1
InChIKey	BWWBVYCRHIPHAL-MBBPMSJHSA-N
XLogP	0.59
TPSA	165.89 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 50989090) is methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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@@]12OC[C@]34C(C(O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)/C=C(\C)C(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)C(O)C42.

What is the InChIKey of methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 BWWBVYCRHIPHAL-MBBPMSJHSA-N. The full InChI is InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-13(4)14-8-16-27-10-37-28(25(35)36-6,22(27)19(32)24(34)38-16)23(33)18(31)21(27)26(14,5)9-15(20)29/h7,11,14,16,18-19,21-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,18?,19?,21?,22?,23+,26-,27+,28-/m0/s1.

What are the key properties of methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 548.59 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R,6R,8R,13S,15R,16R,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-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 50989090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).