[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate

C33H54O14S2 — CID 44558938

IUPAC[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
SMILESCC(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C33H54O14S2/c1-16(2)27(35)25(34)13-17(3)21-7-8-22-20-15-26(45-31-29(37)28(36)30(18(4)44-31)47-49(41,42)43)24-14-19(46-48(38,39)40)9-11-33(24,6)23(20)10-12-32(21,22)5/h10,16-22,24,26-31,35-37H,7-9,11-15H2,1-6H3,(H,38,39,40)(H,41,42,43)/t17-,18+,19+,20+,21-,22+,24-,26+,27+,28+,29+,30+,31-,32-,33-/m1/s1
InChIKeyLQKSLCNTRSRVGF-GRYANLEHSA-N
MW738.92 g/mol
LogP3.02
Rot. Bonds11

About [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate

[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate (PubChem CID 44558938) has the molecular formula C33H54O14S2 and a molecular weight of 738.92 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
PubChem CID44558938
Molecular FormulaC33H54O14S2
Molecular Weight738.92 g/mol
Exact Mass738.30
IUPAC Name[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
SMILESCC(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C33H54O14S2/c1-16(2)27(35)25(34)13-17(3)21-7-8-22-20-15-26(45-31-29(37)28(36)30(18(4)44-31)47-49(41,42)43)24-14-19(46-48(38,39)40)9-11-33(24,6)23(20)10-12-32(21,22)5/h10,16-22,24,26-31,35-37H,7-9,11-15H2,1-6H3,(H,38,39,40)(H,41,42,43)/t17-,18+,19+,20+,21-,22+,24-,26+,27+,28+,29+,30+,31-,32-,33-/m1/s1
InChIKeyLQKSLCNTRSRVGF-GRYANLEHSA-N
XLogP3.02
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
CID 23428222
[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
CID 162994529
[6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 74000006
[6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 75964239
[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 102148774
[(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 23426239
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
CID 10532934
[(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 25033274
disodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 15719180
sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 25227597
[(3S,6S,10S,13S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163116807
[(3S,5S,6S,10S,13S,17S)-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 23426672

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate (CID 44558938) is [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate is CC(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?
The InChIKey is LQKSLCNTRSRVGF-GRYANLEHSA-N. The full InChI is InChI=1S/C33H54O14S2/c1-16(2)27(35)25(34)13-17(3)21-7-8-22-20-15-26(45-31-29(37)28(36)30(18(4)44-31)47-49(41,42)43)24-14-19(46-48(38,39)40)9-11-33(24,6)23(20)10-12-32(21,22)5/h10,16-22,24,26-31,35-37H,7-9,11-15H2,1-6H3,(H,38,39,40)(H,41,42,43)/t17-,18+,19+,20+,21-,22+,24-,26+,27+,28+,29+,30+,31-,32-,33-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?
[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 738.92 g/mol, XLogP of 3.02, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 44558938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).