(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C53H82O20 — CID 171119188

IUPAC(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCc1c(CCC(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[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]5O)CC[C@@]43C)[C@@H]1C2
InChIInChI=1S/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1
InChIKeyGYFDCRHJEBAQRZ-IWWSLYPNSA-N
MW1039.22 g/mol
LogP-0.75
Rot. Bonds14

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 171119188) has the molecular formula C53H82O20 and a molecular weight of 1039.22 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID171119188
Molecular FormulaC53H82O20
Molecular Weight1039.22 g/mol
Exact Mass1038.54
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCc1c(CCC(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[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]5O)CC[C@@]43C)[C@@H]1C2
InChIInChI=1S/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1
InChIKeyGYFDCRHJEBAQRZ-IWWSLYPNSA-N
XLogP-0.75
TPSA316.60 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 171119188) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is Cc1c(CCC(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[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]5O)CC[C@@]43C)[C@@H]1C2.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is GYFDCRHJEBAQRZ-IWWSLYPNSA-N. The full InChI is InChI=1S/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1039.22 g/mol, XLogP of -0.75, 14 rotatable bonds, 12 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)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 171119188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).