methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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 54600766) has the molecular formula C30H35NO11 and a molecular weight of 585.61 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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	54600766
Molecular Formula	C30H35NO11
Molecular Weight	585.61 g/mol
Exact Mass	585.22
IUPAC Name	methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C(N)Cc1ccccc1)[C@@H]24
InChI	InChI=1S/C30H35NO11/c1-13-15-10-18-29-12-40-30(27(38)39-3,24(35)20(34)22(29)28(15,2)11-17(32)19(13)33)23(29)21(26(37)41-18)42-25(36)16(31)9-14-7-5-4-6-8-14/h4-8,15-16,18,20-24,33-35H,9-12,31H2,1-3H3/t15-,16?,18+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
InChIKey	DJWBCJMEDGFPEI-YHLHFVGYSA-N
XLogP	0.12
TPSA	191.91 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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 54600766) is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C(N)Cc1ccccc1)[C@@H]24.

What is the InChIKey of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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 DJWBCJMEDGFPEI-YHLHFVGYSA-N. The full InChI is InChI=1S/C30H35NO11/c1-13-15-10-18-29-12-40-30(27(38)39-3,24(35)20(34)22(29)28(15,2)11-17(32)19(13)33)23(29)21(26(37)41-18)42-25(36)16(31)9-14-7-5-4-6-8-14/h4-8,15-16,18,20-24,33-35H,9-12,31H2,1-3H3/t15-,16?,18+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1.

What are the key properties of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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 585.61 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-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 54600766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).