(1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

C49H80O18 — CID 163023793

About (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

(1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one (PubChem CID 163023793) has the molecular formula C49H80O18 and a molecular weight of 957.16 g/mol. Its IUPAC name is (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one.

Molecular Properties

• Compound Name: (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• PubChem CID: 163023793
• Molecular Formula: C49H80O18
• Molecular Weight: 957.16 g/mol
• Exact Mass: 956.53
• IUPAC Name: (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• SMILES: CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3C[C@@H]4CC[C@@]56O[C@@H](C)[C@@H]7C[C@H](O)C(=O)[C@]7(C)[C@@H](C[C@@H]5[C@@]4(C)C[C@H]3O)O6)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C49H80O18/c1-22-28-15-29(50)46(53)48(28,7)37-20-36-47(6)21-30(51)31(14-27(47)12-13-49(36,66-22)67-37)62-38-17-33(55-9)43(24(3)59-38)64-40-19-35(57-11)45(26(5)61-40)65-41-18-34(56-10)44(25(4)60-41)63-39-16-32(54-8)42(52)23(2)58-39/h22-45,50-52H,12-21H2,1-11H3/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47-,48-,49-/m0/s1
• InChIKey: NBRKBBSWSXZRIT-IFUCDMPUSA-N
• XLogP: 3.54
• TPSA: 206.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.16
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one?

The IUPAC name of (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one (CID 163023793) is (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one.

What is the SMILES notation for (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one?

The canonical SMILES for (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one is CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3C[C@@H]4CC[C@@]56O[C@@H](C)[C@@H]7C[C@H](O)C(=O)[C@]7(C)[C@@H](C[C@@H]5[C@@]4(C)C[C@H]3O)O6)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1.

What is the InChIKey of (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one?

The InChIKey is NBRKBBSWSXZRIT-IFUCDMPUSA-N. The full InChI is InChI=1S/C49H80O18/c1-22-28-15-29(50)46(53)48(28,7)37-20-36-47(6)21-30(51)31(14-27(47)12-13-49(36,66-22)67-37)62-38-17-33(55-9)43(24(3)59-38)64-40-19-35(57-11)45(26(5)61-40)65-41-18-34(56-10)44(25(4)60-41)63-39-16-32(54-8)42(52)23(2)58-39/h22-45,50-52H,12-21H2,1-11H3/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47-,48-,49-/m0/s1.

What are the key properties of (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one?

(1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one has a molecular weight of 957.16 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one is sourced from PubChem (CID 163023793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).