(2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 158455345) has the molecular formula C56H96O22 and a molecular weight of 1121.36 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID	158455345
Molecular Formula	C56H96O22
Molecular Weight	1121.36 g/mol
Exact Mass	1120.64
IUPAC Name	(2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol
SMILES	CC[C@@H]1O[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](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]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C56H96O22/c1-11-29-38(61)41(64)46(69)50(72-29)78-47-37(60)25(3)32(23-71-48-44(67)42(65)39(62)30(21-57)73-48)75-51(47)77-36(53(6,7)70)16-12-24(2)26-18-19-54(8)33-15-13-27-28(56(33,10)34(59)20-55(26,54)9)14-17-35(52(27,4)5)76-49-45(68)43(66)40(63)31(22-58)74-49/h13,24-26,28-51,57-70H,11-12,14-23H2,1-10H3/t24-,25-,26?,28?,29+,30-,31-,32-,33?,34-,35+,36-,37+,38+,39-,40-,41-,42+,43+,44?,45-,46+,47-,48+,49+,50-,51+,54+,55-,56+/m1/s1
InChIKey	JLPOCVDZJAYHAK-GNFRBGSQSA-N
XLogP	-0.54
TPSA	357.06 Å²
H-Bond Donors	14
H-Bond Acceptors	22
Rotatable Bonds	17
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.36
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol (CID 158455345) is (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol is CC[C@@H]1O[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](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]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is JLPOCVDZJAYHAK-GNFRBGSQSA-N. The full InChI is InChI=1S/C56H96O22/c1-11-29-38(61)41(64)46(69)50(72-29)78-47-37(60)25(3)32(23-71-48-44(67)42(65)39(62)30(21-57)73-48)75-51(47)77-36(53(6,7)70)16-12-24(2)26-18-19-54(8)33-15-13-27-28(56(33,10)34(59)20-55(26,54)9)14-17-35(52(27,4)5)76-49-45(68)43(66)40(63)31(22-58)74-49/h13,24-26,28-51,57-70H,11-12,14-23H2,1-10H3/t24-,25-,26?,28?,29+,30-,31-,32-,33?,34-,35+,36-,37+,38+,39-,40-,41-,42+,43+,44?,45-,46+,47-,48+,49+,50-,51+,54+,55-,56+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol?

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-ethyl-6-[(2S,3R,4S,5S,6S)-4-hydroxy-2-[(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]oxy-5-methyl-6-[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 158455345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).