(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid

C18H25NO5S — CID 141107756

IUPAC(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid
SMILESC[C@]12CC[C@@H]3c4cc(N)c(O)c(S(=O)(=O)O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H25NO5S/c1-18-7-6-9-10(13(18)4-5-15(18)20)2-3-11-12(9)8-14(19)16(21)17(11)25(22,23)24/h8-10,13,15,20-21H,2-7,19H2,1H3,(H,22,23,24)/t9-,10+,13-,15-,18-/m0/s1
InChIKeyRYIFOQWWRPLFHM-ZICKVNAASA-N
MW367.47 g/mol
LogP2.44
Rot. Bonds1

About (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid

(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid (PubChem CID 141107756) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid
PubChem CID141107756
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid
SMILESC[C@]12CC[C@@H]3c4cc(N)c(O)c(S(=O)(=O)O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H25NO5S/c1-18-7-6-9-10(13(18)4-5-15(18)20)2-3-11-12(9)8-14(19)16(21)17(11)25(22,23)24/h8-10,13,15,20-21H,2-7,19H2,1H3,(H,22,23,24)/t9-,10+,13-,15-,18-/m0/s1
InChIKeyRYIFOQWWRPLFHM-ZICKVNAASA-N
XLogP2.44
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid with MolForge

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Related Compounds

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701
(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 101236893
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
[(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
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid?
The IUPAC name of (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid (CID 141107756) is (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid.
What is the SMILES notation for (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid?
The canonical SMILES for (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid is C[C@]12CC[C@@H]3c4cc(N)c(O)c(S(=O)(=O)O)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid?
The InChIKey is RYIFOQWWRPLFHM-ZICKVNAASA-N. The full InChI is InChI=1S/C18H25NO5S/c1-18-7-6-9-10(13(18)4-5-15(18)20)2-3-11-12(9)8-14(19)16(21)17(11)25(22,23)24/h8-10,13,15,20-21H,2-7,19H2,1H3,(H,22,23,24)/t9-,10+,13-,15-,18-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid?
(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid has a molecular weight of 367.47 g/mol, XLogP of 2.44, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid is sourced from PubChem (CID 141107756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).