[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate

C47H69NO15 — CID 10700893

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate (PubChem CID 10700893) has the molecular formula C47H69NO15 and a molecular weight of 888.06 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate
• PubChem CID: 10700893
• Molecular Formula: C47H69NO15
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.47
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate
• SMILES: Cc1ccccc1NC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4C(=O)C[C@]4(C)C6C(C[C@@H]54)O[C@]4(CC[C@@H](C)CO4)C6C)C3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C47H69NO15/c1-22-12-15-47(58-20-22)24(3)34-31(63-47)17-28-27-11-10-25-16-26(13-14-45(25,4)35(27)30(50)18-46(28,34)5)59-42-40(55)38(53)41(32(19-49)60-42)62-43-39(54)37(52)36(51)33(61-43)21-57-44(56)48-29-9-7-6-8-23(29)2/h6-9,22,24-28,31-43,49,51-55H,10-21H2,1-5H3,(H,48,56)/t22-,24?,25+,26+,27+,28+,31?,32-,33-,34?,35-,36-,37+,38-,39-,40-,41-,42-,43+,45+,46+,47-/m1/s1
• InChIKey: FLMUQBLCIRVUOK-QDJQTXOWSA-N
• XLogP: 3.19
• TPSA: 232.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate (CID 10700893) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate is Cc1ccccc1NC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4C(=O)C[C@]4(C)C6C(C[C@@H]54)O[C@]4(CC[C@@H](C)CO4)C6C)C3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate?

The InChIKey is FLMUQBLCIRVUOK-QDJQTXOWSA-N. The full InChI is InChI=1S/C47H69NO15/c1-22-12-15-47(58-20-22)24(3)34-31(63-47)17-28-27-11-10-25-16-26(13-14-45(25,4)35(27)30(50)18-46(28,34)5)59-42-40(55)38(53)41(32(19-49)60-42)62-43-39(54)37(52)36(51)33(61-43)21-57-44(56)48-29-9-7-6-8-23(29)2/h6-9,22,24-28,31-43,49,51-55H,10-21H2,1-5H3,(H,48,56)/t22-,24?,25+,26+,27+,28+,31?,32-,33-,34?,35-,36-,37+,38-,39-,40-,41-,42-,43+,45+,46+,47-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate has a molecular weight of 888.06 g/mol, XLogP of 3.19, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-methylphenyl)carbamate is sourced from PubChem (CID 10700893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).