[(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate

C42H70O13 — CID 155978680

IUPAC[(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C3C([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]34C)C2(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C42H70O13/c1-22(43)51-21-26-32(46)34(48)36(54-26)55-29-13-16-39(6)27(38(29,4)5)12-18-40(7)28(39)19-25(53-35-33(47)31(45)24(44)20-52-35)30-23(11-17-41(30,40)8)42(9,50)15-10-14-37(2,3)49/h10,14,23-36,44-50H,11-13,15-21H2,1-9H3/b14-10+/t23?,24-,25?,26-,27?,28?,29+,30?,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
InChIKeyKYEKBMXOXMZDMM-RZZRGDCXSA-N
MW783.01 g/mol
LogP2.97
Rot. Bonds10

About [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 155978680) has the molecular formula C42H70O13 and a molecular weight of 783.01 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID155978680
Molecular FormulaC42H70O13
Molecular Weight783.01 g/mol
Exact Mass782.48
IUPAC Name[(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C3C([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]34C)C2(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C42H70O13/c1-22(43)51-21-26-32(46)34(48)36(54-26)55-29-13-16-39(6)27(38(29,4)5)12-18-40(7)28(39)19-25(53-35-33(47)31(45)24(44)20-52-35)30-23(11-17-41(30,40)8)42(9,50)15-10-14-37(2,3)49/h10,14,23-36,44-50H,11-13,15-21H2,1-9H3/b14-10+/t23?,24-,25?,26-,27?,28?,29+,30?,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
InChIKeyKYEKBMXOXMZDMM-RZZRGDCXSA-N
XLogP2.97
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.01
LogP ≤ 52.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,8R,10R,12R,14R)-12-acetyloxy-17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91270349
[(2S,3R,4R,5R,6S)-6-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10R,12R,13S,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163007061
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,8R,10R,12S,13S,14S,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 169450691
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5S,8R,9S,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162982966
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(Z,2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 176507563
6-[[6-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxane-2,3,4,5-tetrol
CID 162932604
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 163010268
(2S,3S,4R,5S,6R)-2-[[(3S,5R,8R,9R,10S,12S,13R,14S,17R)-17-[(2S)-2-[(2S,3R,4S,5S,6S)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162920981
(2S,3S,4R,5R,6S)-2-[[(3R,5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124933620
(2S,3S,4R,5R,6S)-2-[[(3R,5S,8S,9S,10R,12S,13S,14S,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173163
(2S,3S,4R,5R,6S)-2-[[(3R,5R,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124933617
17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 162940516

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 155978680) is [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C3C([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]34C)C2(C)C)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is KYEKBMXOXMZDMM-RZZRGDCXSA-N. The full InChI is InChI=1S/C42H70O13/c1-22(43)51-21-26-32(46)34(48)36(54-26)55-29-13-16-39(6)27(38(29,4)5)12-18-40(7)28(39)19-25(53-35-33(47)31(45)24(44)20-52-35)30-23(11-17-41(30,40)8)42(9,50)15-10-14-37(2,3)49/h10,14,23-36,44-50H,11-13,15-21H2,1-9H3/b14-10+/t23?,24-,25?,26-,27?,28?,29+,30?,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 783.01 g/mol, XLogP of 2.97, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-[[(3R,8R,10R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 155978680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).