(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C60H102O28 — CID 129096663

About (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 129096663) has the molecular formula C60H102O28 and a molecular weight of 1271.45 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 129096663
• Molecular Formula: C60H102O28
• Molecular Weight: 1271.45 g/mol
• Exact Mass: 1270.66
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C60H102O28/c1-23(25-16-17-58(7)32-13-11-26-27(60(32,9)33(64)18-59(25,58)8)12-15-34(56(26,3)4)85-52-46(75)41(70)37(66)28(19-61)81-52)10-14-35(57(5,6)78)86-55-50(43(72)39(68)31(84-55)22-79-51-45(74)40(69)36(65)24(2)80-51)88-54-48(77)44(73)49(30(21-63)83-54)87-53-47(76)42(71)38(67)29(20-62)82-53/h11,23-25,27-55,61-78H,10,12-22H2,1-9H3/t23-,24-,25?,27?,28-,29-,30+,31-,32?,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,53-,54-,55+,58+,59-,60+/m1/s1
• InChIKey: QLIXTFRWIIOSDW-AHVBKAPRSA-N
• XLogP: -4.38
• TPSA: 456.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.45
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 129096663) is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is QLIXTFRWIIOSDW-AHVBKAPRSA-N. The full InChI is InChI=1S/C60H102O28/c1-23(25-16-17-58(7)32-13-11-26-27(60(32,9)33(64)18-59(25,58)8)12-15-34(56(26,3)4)85-52-46(75)41(70)37(66)28(19-61)81-52)10-14-35(57(5,6)78)86-55-50(43(72)39(68)31(84-55)22-79-51-45(74)40(69)36(65)24(2)80-51)88-54-48(77)44(73)49(30(21-63)83-54)87-53-47(76)42(71)38(67)29(20-62)82-53/h11,23-25,27-55,61-78H,10,12-22H2,1-9H3/t23-,24-,25?,27?,28-,29-,30+,31-,32?,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,53-,54-,55+,58+,59-,60+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 1271.45 g/mol, XLogP of -4.38, 19 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 129096663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).