[(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate

C30H48O7 — CID 137323291

About [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate

[(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate (PubChem CID 137323291) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate
• PubChem CID: 137323291
• Molecular Formula: C30H48O7
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.34
• IUPAC Name: [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)C4[C@H](C[C@@H]32)O[C@]2(C[C@H](C)C(C)(C)O2)C4(C)O)C[C@@H]1O
• InChI: InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25?,27-,28-,29?,30-/m0/s1
• InChIKey: HRJBSUKSBJIMML-AXENYJGISA-N
• XLogP: 3.81
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate?

The IUPAC name of [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate (CID 137323291) is [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate.

What is the SMILES notation for [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate?

The canonical SMILES for [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)C4[C@H](C[C@@H]32)O[C@]2(C[C@H](C)C(C)(C)O2)C4(C)O)C[C@@H]1O.

What is the InChIKey of [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate?

The InChIKey is HRJBSUKSBJIMML-AXENYJGISA-N. The full InChI is InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25?,27-,28-,29?,30-/m0/s1.

What are the key properties of [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate?

[(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate has a molecular weight of 520.71 g/mol, XLogP of 3.81, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate is sourced from PubChem (CID 137323291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).