(2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol

C38H60O12 — CID 53495630

About (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 53495630) has the molecular formula C38H60O12 and a molecular weight of 708.89 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 53495630
• Molecular Formula: C38H60O12
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.41
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-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]6OC[C@](O)(CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H60O12/c1-18-8-11-38(47-15-18)19(2)28-26(50-38)13-25-23-7-6-21-12-22(9-10-35(21,4)24(23)14-27(39)36(25,28)5)49-34-32(43)37(44,17-46-34)16-45-33-31(42)30(41)29(40)20(3)48-33/h6,18-20,22-34,39-44H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,38-/m1/s1
• InChIKey: UTQDDLNEUMEIGL-OQFQMSKMSA-N
• XLogP: 2.00
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	2.00
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,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 53495630) is (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-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]6OC[C@](O)(CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is UTQDDLNEUMEIGL-OQFQMSKMSA-N. The full InChI is InChI=1S/C38H60O12/c1-18-8-11-38(47-15-18)19(2)28-26(50-38)13-25-23-7-6-21-12-22(9-10-35(21,4)24(23)14-27(39)36(25,28)5)49-34-32(43)37(44,17-46-34)16-45-33-31(42)30(41)29(40)20(3)48-33/h6,18-20,22-34,39-44H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,38-/m1/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 708.89 g/mol, XLogP of 2.00, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[(3S,4R,5S)-3,4-dihydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 53495630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).