[6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C29H48O7S — CID 163131674

IUPAC[6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(C)CC(=O)CC(C)(O)C1CCC2(C)C3CC(O)C4(C)CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C
InChIInChI=1S/C29H48O7S/c1-18(2)14-19(30)16-29(7,32)23-10-13-26(4)22-15-24(31)28(6)17-20(36-37(33,34)35)8-11-25(28,3)21(22)9-12-27(23,26)5/h9,18,20,22-24,31-32H,8,10-17H2,1-7H3,(H,33,34,35)
InChIKeyGJHXGMAZCVOOLT-UHFFFAOYSA-N
MW540.76 g/mol
LogP5.26
Rot. Bonds7

About [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 163131674) has the molecular formula C29H48O7S and a molecular weight of 540.76 g/mol. Its IUPAC name is [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID163131674
Molecular FormulaC29H48O7S
Molecular Weight540.76 g/mol
Exact Mass540.31
IUPAC Name[6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(C)CC(=O)CC(C)(O)C1CCC2(C)C3CC(O)C4(C)CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C
InChIInChI=1S/C29H48O7S/c1-18(2)14-19(30)16-29(7,32)23-10-13-26(4)22-15-24(31)28(6)17-20(36-37(33,34)35)8-11-25(28,3)21(22)9-12-27(23,26)5/h9,18,20,22-24,31-32H,8,10-17H2,1-7H3,(H,33,34,35)
InChIKeyGJHXGMAZCVOOLT-UHFFFAOYSA-N
XLogP5.26
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(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
[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(3R,4S,5R,6R)-4-[(3R,4S,5R)-5-[(3R,4S,5S,6R)-3-[(3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(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-[(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-[(2R)-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 44575823
2-[(3S,5S,6S,10S,13S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
CID 23426665
[(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
[(3S,6S,10S,13S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 162884603
[(3S,6S,10S,13S,17S)-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 23426463
[(3S,5S,6S,8R,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-[(2S)-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 162884608
[(3S,6S,10S,13S,17S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-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 163144525
[(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-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 22832854
[6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-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-3,5,5-trihydroxy-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 74000137
sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-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] sulfate
CID 22832940

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 163131674) is [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C)CC(=O)CC(C)(O)C1CCC2(C)C3CC(O)C4(C)CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C.
What is the InChIKey of [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is GJHXGMAZCVOOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O7S/c1-18(2)14-19(30)16-29(7,32)23-10-13-26(4)22-15-24(31)28(6)17-20(36-37(33,34)35)8-11-25(28,3)21(22)9-12-27(23,26)5/h9,18,20,22-24,31-32H,8,10-17H2,1-7H3,(H,33,34,35).
What are the key properties of [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 540.76 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-5,10,13,14-tetramethyl-2,3,4,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 163131674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).