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

C55H94O21 — CID 158382662

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158382662) has the molecular formula C55H94O21 and a molecular weight of 1091.34 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 158382662
• Molecular Formula: C55H94O21
• Molecular Weight: 1091.34 g/mol
• Exact Mass: 1090.63
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC[C@H]1C[C@@H](O)C[C@@H](O[C@H]2[C@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)O[C@H](CO)[C@@H](O)[C@@H]2O)O1
• InChI: InChI=1S/C55H94O21/c1-10-27-19-26(58)20-38(70-27)76-47-44(65)40(61)32(23-57)72-50(47)75-37(52(5,6)68)15-11-25(2)28-17-18-53(7)34-14-12-29-30(55(34,9)35(59)21-54(28,53)8)13-16-36(51(29,3)4)74-49-46(67)43(64)41(62)33(73-49)24-69-48-45(66)42(63)39(60)31(22-56)71-48/h12,25-28,30-50,56-68H,10-11,13-24H2,1-9H3/t25-,26-,27+,28?,30?,31-,32-,33-,34?,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,53+,54-,55+/m1/s1
• InChIKey: SEUKYWXKSDPIMP-RKTLFZBCSA-N
• XLogP: 0.24
• TPSA: 336.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.34
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 158382662) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@H]1C[C@@H](O)C[C@@H](O[C@H]2[C@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)O[C@H](CO)[C@@H](O)[C@@H]2O)O1.

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

The InChIKey is SEUKYWXKSDPIMP-RKTLFZBCSA-N. The full InChI is InChI=1S/C55H94O21/c1-10-27-19-26(58)20-38(70-27)76-47-44(65)40(61)32(23-57)72-50(47)75-37(52(5,6)68)15-11-25(2)28-17-18-53(7)34-14-12-29-30(55(34,9)35(59)21-54(28,53)8)13-16-36(51(29,3)4)74-49-46(67)43(64)41(62)33(73-49)24-69-48-45(66)42(63)39(60)31(22-56)71-48/h12,25-28,30-50,56-68H,10-11,13-24H2,1-9H3/t25-,26-,27+,28?,30?,31-,32-,33-,34?,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,53+,54-,55+/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1091.34 g/mol, XLogP of 0.24, 17 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,4R,6S)-6-ethyl-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 158382662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).