(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

C55H92O25 — CID 166673193

About (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 166673193) has the molecular formula C55H92O25 and a molecular weight of 1153.32 g/mol. Its IUPAC name is (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• PubChem CID: 166673193
• Molecular Formula: C55H92O25
• Molecular Weight: 1153.32 g/mol
• Exact Mass: 1152.59
• IUPAC Name: (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• SMILES: CC[C@@]12CCC([C@H](C)CC[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@@]1(C)C[C@@H](O)[C@@]1(C)C3CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3=CC(=O)C12
• InChI: InChI=1S/C55H92O25/c1-9-55-15-14-23(53(55,7)17-31(60)54(8)24-11-13-32(51(3,4)25(24)16-26(59)46(54)55)78-48-43(70)39(66)35(62)28(19-57)75-48)22(2)10-12-33(52(5,6)72)79-50-45(80-49-44(71)40(67)36(63)29(20-58)76-49)41(68)37(64)30(77-50)21-73-47-42(69)38(65)34(61)27(18-56)74-47/h16,22-24,27-50,56-58,60-72H,9-15,17-21H2,1-8H3/t22-,23?,24?,27-,28-,29-,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: ZCJPBJHVGHTZKN-UMQOXUEKSA-N
• XLogP: -3.66
• TPSA: 414.59 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.32
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

The IUPAC name of (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (CID 166673193) is (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

What is the SMILES notation for (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

The canonical SMILES for (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is CC[C@@]12CCC([C@H](C)CC[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@@]1(C)C[C@@H](O)[C@@]1(C)C3CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3=CC(=O)C12.

What is the InChIKey of (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

The InChIKey is ZCJPBJHVGHTZKN-UMQOXUEKSA-N. The full InChI is InChI=1S/C55H92O25/c1-9-55-15-14-23(53(55,7)17-31(60)54(8)24-11-13-32(51(3,4)25(24)16-26(59)46(54)55)78-48-43(70)39(66)35(62)28(19-57)75-48)22(2)10-12-33(52(5,6)72)79-50-45(80-49-44(71)40(67)36(63)29(20-58)76-49)41(68)37(64)30(77-50)21-73-47-42(69)38(65)34(61)27(18-56)74-47/h16,22-24,27-50,56-58,60-72H,9-15,17-21H2,1-8H3/t22-,23?,24?,27-,28-,29-,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 (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

(3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 1153.32 g/mol, XLogP of -3.66, 18 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 166673193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).