(1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one

C39H60O14 — CID 162940335

About (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one

(1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one (PubChem CID 162940335) has the molecular formula C39H60O14 and a molecular weight of 752.90 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one.

Molecular Properties

• Compound Name: (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one
• PubChem CID: 162940335
• Molecular Formula: C39H60O14
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.40
• IUPAC Name: (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one
• 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](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C
• InChI: InChI=1S/C39H60O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h5,17-18,20-26,28-36,40-41,43-47H,6-16H2,1-4H3/t17-,18+,20-,21+,22-,23+,24+,25-,26+,28-,29-,30+,31+,32-,33+,34-,35+,36+,37+,38-,39-/m1/s1
• InChIKey: QMLSDFSTEVPHTD-MPVNFGAMSA-N
• XLogP: 0.54
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
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,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one?

The IUPAC name of (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one (CID 162940335) is (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one.

What is the SMILES notation for (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one?

The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one 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](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C.

What is the InChIKey of (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one?

The InChIKey is QMLSDFSTEVPHTD-MPVNFGAMSA-N. The full InChI is InChI=1S/C39H60O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h5,17-18,20-26,28-36,40-41,43-47H,6-16H2,1-4H3/t17-,18+,20-,21+,22-,23+,24+,25-,26+,28-,29-,30+,31+,32-,33+,34-,35+,36+,37+,38-,39-/m1/s1.

What are the key properties of (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one?

(1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one has a molecular weight of 752.90 g/mol, XLogP of 0.54, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]-10-one is sourced from PubChem (CID 162940335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).