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

C47H76O16 — CID 102167024

About (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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 102167024) has the molecular formula C47H76O16 and a molecular weight of 897.11 g/mol. Its IUPAC name is (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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: 102167024
• Molecular Formula: C47H76O16
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.51
• IUPAC Name: (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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]3[C@@H](O)C[C@H](O[C@H]4[C@H](O)C[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@]78O[C@@H](C)[C@@H]9CCC(=O)[C@]9(C)[C@@H](C[C@@H]76)O8)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C47H76O16/c1-22-29-10-11-35(50)46(29,7)36-21-34-45(6)14-13-28(16-27(45)12-15-47(34,62-22)63-36)58-37-17-30(48)42(24(3)55-37)59-38-18-31(49)43(25(4)56-38)60-40-20-33(53-9)44(26(5)57-40)61-39-19-32(52-8)41(51)23(2)54-39/h22-34,36-44,48-49,51H,10-21H2,1-9H3/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-/m0/s1
• InChIKey: OPYUMEPOACHOHL-PSEXVDRGSA-N
• XLogP: 4.29
• TPSA: 188.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.11
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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 102167024) is (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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]3[C@@H](O)C[C@H](O[C@H]4[C@H](O)C[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@]78O[C@@H](C)[C@@H]9CCC(=O)[C@]9(C)[C@@H](C[C@@H]76)O8)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

What is the InChIKey of (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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 OPYUMEPOACHOHL-PSEXVDRGSA-N. The full InChI is InChI=1S/C47H76O16/c1-22-29-10-11-35(50)46(29,7)36-21-34-45(6)14-13-28(16-27(45)12-15-47(34,62-22)63-36)58-37-17-30(48)42(24(3)55-37)59-38-18-31(49)43(25(4)56-38)60-40-20-33(53-9)44(26(5)57-40)61-39-19-32(52-8)41(51)23(2)54-39/h22-34,36-44,48-49,51H,10-21H2,1-9H3/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-/m0/s1.

What are the key properties of (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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 897.11 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-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-6-methyloxan-2-yl]oxy-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 102167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).