methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

About methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate (PubChem CID 16681018) has the molecular formula C33H42O12 and a molecular weight of 630.69 g/mol. Its IUPAC name is methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
PubChem CID	16681018
Molecular Formula	C33H42O12
Molecular Weight	630.69 g/mol
Exact Mass	630.27
IUPAC Name	methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
SMILES	COC(=O)C[C@H]1C2(C)C[C@]3(OC(C)=O)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]2[C@]13C
InChI	InChI=1S/C33H42O12/c1-16(34)42-27-25-28(43-17(2)35)33(39)20(8-10-29(4)22(33)13-24(38)44-26(29)19-9-11-41-14-19)31(6)21(12-23(37)40-7)30(27,5)15-32(25,31)45-18(3)36/h9,11,14,20-22,25-28,39H,8,10,12-13,15H2,1-7H3/t20-,21+,22-,25+,26+,27-,28-,29-,30?,31-,32+,33-/m1/s1
InChIKey	VGUYBWJXTOTJBG-GGWVKRBRSA-N
XLogP	3.44
TPSA	164.87 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
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 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

The IUPAC name of methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate (CID 16681018) is methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

The canonical SMILES for methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate is COC(=O)C[C@H]1C2(C)C[C@]3(OC(C)=O)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]2[C@]13C.

What is the InChIKey of methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

The InChIKey is VGUYBWJXTOTJBG-GGWVKRBRSA-N. The full InChI is InChI=1S/C33H42O12/c1-16(34)42-27-25-28(43-17(2)35)33(39)20(8-10-29(4)22(33)13-24(38)44-26(29)19-9-11-41-14-19)31(6)21(12-23(37)40-7)30(27,5)15-32(25,31)45-18(3)36/h9,11,14,20-22,25-28,39H,8,10,12-13,15H2,1-7H3/t20-,21+,22-,25+,26+,27-,28-,29-,30?,31-,32+,33-/m1/s1.

What are the key properties of methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate has a molecular weight of 630.69 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate is sourced from PubChem (CID 16681018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).