(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C41H68O15 — CID 46861673

IUPAC(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)[C@](O)(CCC(CO)[C@H]1[C@H](O)CC2C3=CCC4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H68O15/c1-19(2)41(52,20(3)53-37-35(50)33(48)31(46)28(17-43)55-37)13-8-21(16-42)30-27(45)15-26-24-7-6-22-14-23(9-11-39(22,4)25(24)10-12-40(26,30)5)54-38-36(51)34(49)32(47)29(18-44)56-38/h7,10,19-23,26-38,42-52H,6,8-9,11-18H2,1-5H3/t20-,21?,22?,23+,26?,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1
InChIKeyRKNPGXWOXOEOTP-CBMOWJDESA-N
MW800.98 g/mol
LogP-0.38
Rot. Bonds13

About (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46861673) has the molecular formula C41H68O15 and a molecular weight of 800.98 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46861673
Molecular FormulaC41H68O15
Molecular Weight800.98 g/mol
Exact Mass800.46
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)[C@](O)(CCC(CO)[C@H]1[C@H](O)CC2C3=CCC4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H68O15/c1-19(2)41(52,20(3)53-37-35(50)33(48)31(46)28(17-43)55-37)13-8-21(16-42)30-27(45)15-26-24-7-6-22-14-23(9-11-39(22,4)25(24)10-12-40(26,30)5)54-38-36(51)34(49)32(47)29(18-44)56-38/h7,10,19-23,26-38,42-52H,6,8-9,11-18H2,1-5H3/t20-,21?,22?,23+,26?,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1
InChIKeyRKNPGXWOXOEOTP-CBMOWJDESA-N
XLogP-0.38
TPSA259.45 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 5-0.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162979342
(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162980948
(2R,3R,4S,5S,6R)-2-[[(3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71523905
3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxan-2-one
CID 163072854
(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858388
3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one
CID 162983909
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3035540
(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162925621
(2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7R,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163184359
(2R,3R,4S,5S,6R)-2-[[(3S,6R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102195009
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162976116
(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10415268

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46861673) is (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)[C@](O)(CCC(CO)[C@H]1[C@H](O)CC2C3=CCC4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RKNPGXWOXOEOTP-CBMOWJDESA-N. The full InChI is InChI=1S/C41H68O15/c1-19(2)41(52,20(3)53-37-35(50)33(48)31(46)28(17-43)55-37)13-8-21(16-42)30-27(45)15-26-24-7-6-22-14-23(9-11-39(22,4)25(24)10-12-40(26,30)5)54-38-36(51)34(49)32(47)29(18-44)56-38/h7,10,19-23,26-38,42-52H,6,8-9,11-18H2,1-5H3/t20-,21?,22?,23+,26?,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 800.98 g/mol, XLogP of -0.38, 13 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46861673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).