(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C54H88O20 — CID 162974896

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162974896) has the molecular formula C54H88O20 and a molecular weight of 1057.28 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162974896
• Molecular Formula: C54H88O20
• Molecular Weight: 1057.28 g/mol
• Exact Mass: 1056.59
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CO[C@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C54H88O20/c1-23(2)19-26-20-27(46(65-10)69-26)28-13-17-54(9)30-11-12-33-51(5,6)34(15-16-52(33,7)29(30)14-18-53(28,54)8)71-50-45(44(38(60)32(21-55)70-50)73-48-41(63)39(61)35(57)24(3)67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,24-29,31-50,55-64H,12-18,20-22H2,1-10H3/t24-,25-,26-,27-,28-,29-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1
• InChIKey: TVDBDONOCYLDQG-JZDUEZPSSA-N
• XLogP: 1.29
• TPSA: 294.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.28
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162974896) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CO[C@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is TVDBDONOCYLDQG-JZDUEZPSSA-N. The full InChI is InChI=1S/C54H88O20/c1-23(2)19-26-20-27(46(65-10)69-26)28-13-17-54(9)30-11-12-33-51(5,6)34(15-16-52(33,7)29(30)14-18-53(28,54)8)71-50-45(44(38(60)32(21-55)70-50)73-48-41(63)39(61)35(57)24(3)67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,24-29,31-50,55-64H,12-18,20-22H2,1-10H3/t24-,25-,26-,27-,28-,29-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1057.28 g/mol, XLogP of 1.29, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162974896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).