[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C33H50O10 — CID 87636035

About [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 87636035) has the molecular formula C33H50O10 and a molecular weight of 606.75 g/mol. Its IUPAC name is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
• PubChem CID: 87636035
• Molecular Formula: C33H50O10
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.34
• IUPAC Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C33H50O10/c1-16-7-10-33(41-15-16)17(2)26-24(43-33)12-22-20-6-5-18-11-19(42-30(40)29(39)28(38)27(37)23(35)14-34)8-9-31(18,3)21(20)13-25(36)32(22,26)4/h14,16-24,26-29,35,37-39H,5-13,15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,26+,27-,28+,29+,31+,32-,33-/m1/s1
• InChIKey: PMUFXUFYYWOURD-VPAVXXLTSA-N
• XLogP: 2.17
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The IUPAC name of [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 87636035) is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

What is the SMILES notation for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The canonical SMILES for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The InChIKey is PMUFXUFYYWOURD-VPAVXXLTSA-N. The full InChI is InChI=1S/C33H50O10/c1-16-7-10-33(41-15-16)17(2)26-24(43-33)12-22-20-6-5-18-11-19(42-30(40)29(39)28(38)27(37)23(35)14-34)8-9-31(18,3)21(20)13-25(36)32(22,26)4/h14,16-24,26-29,35,37-39H,5-13,15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,26+,27-,28+,29+,31+,32-,33-/m1/s1.

What are the key properties of [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 606.75 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 87636035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).