[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

C18H30O8S2 — CID 132938144

IUPAC[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]43)[C@@H]1CC[C@@H]2OS(=O)(=O)O
InChIInChI=1S/C18H30O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h11-17H,2-10H2,1H3,(H,19,20,21)(H,22,23,24)/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1
InChIKeyXOLKEXSPWHECGD-QPZWGXJQSA-N
MW438.56 g/mol
LogP3.02
Rot. Bonds4

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

[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate (PubChem CID 132938144) has the molecular formula C18H30O8S2 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
PubChem CID132938144
Molecular FormulaC18H30O8S2
Molecular Weight438.56 g/mol
Exact Mass438.14
IUPAC Name[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]43)[C@@H]1CC[C@@H]2OS(=O)(=O)O
InChIInChI=1S/C18H30O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h11-17H,2-10H2,1H3,(H,19,20,21)(H,22,23,24)/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1
InChIKeyXOLKEXSPWHECGD-QPZWGXJQSA-N
XLogP3.02
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3R,5S,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122196597
[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 87516194
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate
CID 71499861
[(3R,5R,8S,9S,10S,13S,14R,17R)-10,17-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182430
[(2R,4aS,8aR,10aR)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] hydrogen sulfate
CID 135197476
[(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,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 155385033
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 71316486
[(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,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The IUPAC name of [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate (CID 132938144) is [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The canonical SMILES for [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]43)[C@@H]1CC[C@@H]2OS(=O)(=O)O.
What is the InChIKey of [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The InChIKey is XOLKEXSPWHECGD-QPZWGXJQSA-N. The full InChI is InChI=1S/C18H30O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h11-17H,2-10H2,1H3,(H,19,20,21)(H,22,23,24)/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate has a molecular weight of 438.56 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate is sourced from PubChem (CID 132938144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).