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

C38H60O14 — CID 10327667

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

(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol (PubChem CID 10327667) has the molecular formula C38H60O14 and a molecular weight of 740.88 g/mol. Its IUPAC name is (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol.

Molecular Properties

• Compound Name: (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
• PubChem CID: 10327667
• Molecular Formula: C38H60O14
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.40
• IUPAC Name: (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@H](O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H60O14/c1-15-13-48-38(33(46)27(15)41)16(2)26-24(52-38)12-22-20-7-6-18-10-19(39)11-25(37(18,5)21(20)8-9-36(22,26)4)50-35-32(29(43)23(40)14-47-35)51-34-31(45)30(44)28(42)17(3)49-34/h6,15-17,19-35,39-46H,7-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: JAWZOKBFEDVVSZ-NSDCBEMCSA-N
• XLogP: -0.06
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol (CID 10327667) is (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol.

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

The canonical SMILES for (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@H](O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is JAWZOKBFEDVVSZ-NSDCBEMCSA-N. The full InChI is InChI=1S/C38H60O14/c1-15-13-48-38(33(46)27(15)41)16(2)26-24(52-38)12-22-20-7-6-18-10-19(39)11-25(37(18,5)21(20)8-9-36(22,26)4)50-35-32(29(43)23(40)14-47-35)51-34-31(45)30(44)28(42)17(3)49-34/h6,15-17,19-35,39-46H,7-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1.

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

(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol has a molecular weight of 740.88 g/mol, XLogP of -0.06, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol is sourced from PubChem (CID 10327667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).