(2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

C39H62O12 — CID 171666814

About (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol (PubChem CID 171666814) has the molecular formula C39H62O12 and a molecular weight of 722.91 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• PubChem CID: 171666814
• Molecular Formula: C39H62O12
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.42
• IUPAC Name: (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C
• InChI: InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m0/s1
• InChIKey: RMIQIULKBBCLIL-QGXUGHJDSA-N
• XLogP: 2.39
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol (CID 171666814) is (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol is C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C.

What is the InChIKey of (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol?

The InChIKey is RMIQIULKBBCLIL-QGXUGHJDSA-N. The full InChI is InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m0/s1.

What are the key properties of (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol?

(2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol has a molecular weight of 722.91 g/mol, XLogP of 2.39, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-methyl-6-[(1R,2R,4R,5'S,6S,7R,8S,9R,12R,13S,14S,16S)-5',7,9,13-tetramethyl-14-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 171666814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).