(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid

C18H27NO3S — CID 67413853

IUPAC(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.NS(=O)(=O)O
InChIInChI=1S/C18H24.H3NO3S/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;1-5(2,3)4/h2-3,5-6,15-17H,4,7-12H2,1H3;(H3,1,2,3,4)/t15-,16-,17+,18+;/m1./s1
InChIKeyZIROPCFUFGVIMV-IKXXDGBSSA-N
MW337.49 g/mol
LogP3.68
Rot. Bonds

About (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid

(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid (PubChem CID 67413853) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid.

Molecular Properties

Compound Name(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
PubChem CID67413853
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.NS(=O)(=O)O
InChIInChI=1S/C18H24.H3NO3S/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;1-5(2,3)4/h2-3,5-6,15-17H,4,7-12H2,1H3;(H3,1,2,3,4)/t15-,16-,17+,18+;/m1./s1
InChIKeyZIROPCFUFGVIMV-IKXXDGBSSA-N
XLogP3.68
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8S,9S,13S,14S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 54530178
[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid
CID 68616826
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91751488
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid?
The IUPAC name of (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid (CID 67413853) is (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid.
What is the SMILES notation for (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid?
The canonical SMILES for (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid is C[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.NS(=O)(=O)O.
What is the InChIKey of (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid?
The InChIKey is ZIROPCFUFGVIMV-IKXXDGBSSA-N. The full InChI is InChI=1S/C18H24.H3NO3S/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;1-5(2,3)4/h2-3,5-6,15-17H,4,7-12H2,1H3;(H3,1,2,3,4)/t15-,16-,17+,18+;/m1./s1.
What are the key properties of (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid?
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid has a molecular weight of 337.49 g/mol, XLogP of 3.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid is sourced from PubChem (CID 67413853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).