(2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

C32H52O9 — CID 101423911

About (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol (PubChem CID 101423911) has the molecular formula C32H52O9 and a molecular weight of 580.76 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
• PubChem CID: 101423911
• Molecular Formula: C32H52O9
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.36
• IUPAC Name: (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CC(O)C(O)C(O[C@@H]6OC[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/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15?,16-,17?,18+,19-,20-,21?,22-,23-,24-,25-,26?,27+,28?,29-,30-,31-,32+/m0/s1
• InChIKey: GZMNAJUVLAIUAJ-PYFQMDJPSA-N
• XLogP: 2.20
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol (CID 101423911) is (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CC(O)C(O)C(O[C@@H]6OC[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 (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

The InChIKey is GZMNAJUVLAIUAJ-PYFQMDJPSA-N. The full InChI is InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15?,16-,17?,18+,19-,20-,21?,22-,23-,24-,25-,26?,27+,28?,29-,30-,31-,32+/m0/s1.

What are the key properties of (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol has a molecular weight of 580.76 g/mol, XLogP of 2.20, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 101423911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).