[(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

C18H24O8S2 — CID 85469410

IUPAC[(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILESC[C@]12CC[C@@H]3c4cc[14c](OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2OS(=O)(=O)O
InChIInChI=1S/C18H24O8S2/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/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17-,18+/m1/s1/i12+2
InChIKeyVPLAJGAMHNQZIY-WLCRCMLJSA-N
MW434.51 g/mol
LogP2.91
Rot. Bonds4

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

[(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate (PubChem CID 85469410) has the molecular formula C18H24O8S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
PubChem CID85469410
Molecular FormulaC18H24O8S2
Molecular Weight434.51 g/mol
Exact Mass434.09
IUPAC Name[(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILESC[C@]12CC[C@@H]3c4cc[14c](OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2OS(=O)(=O)O
InChIInChI=1S/C18H24O8S2/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/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17-,18+/m1/s1/i12+2
InChIKeyVPLAJGAMHNQZIY-WLCRCMLJSA-N
XLogP2.91
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
potassium [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxysulfonyl sulfate
CID 87987974
(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 88893389
CID 131888567
CID 131888567
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
CID 58715312
[(8S,9R,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 94036772
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71314189

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The IUPAC name of [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate (CID 85469410) is [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate is C[C@]12CC[C@@H]3c4cc[14c](OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2OS(=O)(=O)O.
What is the InChIKey of [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The InChIKey is VPLAJGAMHNQZIY-WLCRCMLJSA-N. The full InChI is InChI=1S/C18H24O8S2/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/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17-,18+/m1/s1/i12+2.
What are the key properties of [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
[(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate has a molecular weight of 434.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate is sourced from PubChem (CID 85469410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).