[(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C27H46O10S2 — CID 163172636

IUPAC[(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@@H](C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](OS(=O)(=O)O)C[C@@H]3C[C@@H](O)[C@]12O)COS(=O)(=O)O
InChIInChI=1S/C27H46O10S2/c1-17(16-36-38(30,31)32)6-5-7-18(2)21-8-9-22-26(21,4)13-11-23-25(3)12-10-20(37-39(33,34)35)14-19(25)15-24(28)27(22,23)29/h5,7,17-24,28-29H,6,8-16H2,1-4H3,(H,30,31,32)(H,33,34,35)/b7-5+/t17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+/m0/s1
InChIKeyVZLBXYNTRSOSLK-QEOZPHLQSA-N
MW594.79 g/mol
LogP3.96
Rot. Bonds9

About [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 163172636) has the molecular formula C27H46O10S2 and a molecular weight of 594.79 g/mol. Its IUPAC name is [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID163172636
Molecular FormulaC27H46O10S2
Molecular Weight594.79 g/mol
Exact Mass594.25
IUPAC Name[(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@@H](C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](OS(=O)(=O)O)C[C@@H]3C[C@@H](O)[C@]12O)COS(=O)(=O)O
InChIInChI=1S/C27H46O10S2/c1-17(16-36-38(30,31)32)6-5-7-18(2)21-8-9-22-26(21,4)13-11-23-25(3)12-10-20(37-39(33,34)35)14-19(25)15-24(28)27(22,23)29/h5,7,17-24,28-29H,6,8-16H2,1-4H3,(H,30,31,32)(H,33,34,35)/b7-5+/t17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+/m0/s1
InChIKeyVZLBXYNTRSOSLK-QEOZPHLQSA-N
XLogP3.96
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] hydrogen sulfate
CID 16681438
[(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate
CID 163182699
(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol
CID 125030351
[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175647484
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] hydrogen sulfate
CID 101210195
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 162814270
[(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
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 12962238
(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424840
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 163172636) is [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@@H](C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](OS(=O)(=O)O)C[C@@H]3C[C@@H](O)[C@]12O)COS(=O)(=O)O.
What is the InChIKey of [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is VZLBXYNTRSOSLK-QEOZPHLQSA-N. The full InChI is InChI=1S/C27H46O10S2/c1-17(16-36-38(30,31)32)6-5-7-18(2)21-8-9-22-26(21,4)13-11-23-25(3)12-10-20(37-39(33,34)35)14-19(25)15-24(28)27(22,23)29/h5,7,17-24,28-29H,6,8-16H2,1-4H3,(H,30,31,32)(H,33,34,35)/b7-5+/t17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 594.79 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,8S,9R,10S,13R,14R,17R)-7,8-dihydroxy-10,13-dimethyl-17-[(E,2R,6S)-6-methyl-7-sulfooxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 163172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).