(2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

C33H52O6 — CID 163108322

IUPAC(2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(O)CC3
InChIInChI=1S/C33H52O6/c1-19(2)20(3)7-8-21(4)24-9-10-25-23-12-16-33(37)17-22(39-30-29(36)28(35)27(34)18-38-30)11-15-32(33,6)26(23)13-14-31(24,25)5/h7-8,10,19-22,24,27-30,34-37H,9,11-18H2,1-6H3/b8-7+/t20-,21-,22+,24-,27-,28+,29-,30-,31-,32-,33-/m1/s1
InChIKeyDOSHFHXSMTZOIA-IIAHDEOYSA-N
MW544.77 g/mol
LogP5.05
Rot. Bonds6

About (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 163108322) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
PubChem CID163108322
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name(2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(O)CC3
InChIInChI=1S/C33H52O6/c1-19(2)20(3)7-8-21(4)24-9-10-25-23-12-16-33(37)17-22(39-30-29(36)28(35)27(34)18-38-30)11-15-32(33,6)26(23)13-14-31(24,25)5/h7-8,10,19-22,24,27-30,34-37H,9,11-18H2,1-6H3/b8-7+/t20-,21-,22+,24-,27-,28+,29-,30-,31-,32-,33-/m1/s1
InChIKeyDOSHFHXSMTZOIA-IIAHDEOYSA-N
XLogP5.05
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67827090
2-[[17-(5,6-dimethylhept-3-en-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]oxane-3,4,5-triol
CID 74052644
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pent-3-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141005124
(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-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one
CID 162932979
[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125036116
(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,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
CID 163014060
[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate
CID 10605517
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774
methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
CID 177407441
[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044499

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (CID 163108322) is (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(O)CC3.
What is the InChIKey of (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is DOSHFHXSMTZOIA-IIAHDEOYSA-N. The full InChI is InChI=1S/C33H52O6/c1-19(2)20(3)7-8-21(4)24-9-10-25-23-12-16-33(37)17-22(39-30-29(36)28(35)27(34)18-38-30)11-15-32(33,6)26(23)13-14-31(24,25)5/h7-8,10,19-22,24,27-30,34-37H,9,11-18H2,1-6H3/b8-7+/t20-,21-,22+,24-,27-,28+,29-,30-,31-,32-,33-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 544.77 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[[(3S,5R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).