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

C18H24N2O4S — CID 68616826

IUPAC[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid
SMILESO=C(NNS(=O)(=O)O)[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2
InChIInChI=1S/C18H24N2O4S/c21-17(19-20-25(22,23)24)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h1-2,4-5,14-16,20H,3,6-11H2,(H,19,21)(H,22,23,24)/t14-,15-,16+,18-/m1/s1
InChIKeyHUNJHNFDBIFFCP-XLMAVXFVSA-N
MW364.47 g/mol
LogP2.34
Rot. Bonds3

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

[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid (PubChem CID 68616826) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid.

Molecular Properties

Compound Name[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid
PubChem CID68616826
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid
SMILESO=C(NNS(=O)(=O)O)[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2
InChIInChI=1S/C18H24N2O4S/c21-17(19-20-25(22,23)24)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h1-2,4-5,14-16,20H,3,6-11H2,(H,19,21)(H,22,23,24)/t14-,15-,16+,18-/m1/s1
InChIKeyHUNJHNFDBIFFCP-XLMAVXFVSA-N
XLogP2.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate
CID 161495556
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67576515
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 69102242
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
2-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)acetamide
CID 142945036

Frequently Asked Questions

What is the IUPAC name of [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid?
The IUPAC name of [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid (CID 68616826) is [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid.
What is the SMILES notation for [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid?
The canonical SMILES for [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid is O=C(NNS(=O)(=O)O)[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.
What is the InChIKey of [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid?
The InChIKey is HUNJHNFDBIFFCP-XLMAVXFVSA-N. The full InChI is InChI=1S/C18H24N2O4S/c21-17(19-20-25(22,23)24)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h1-2,4-5,14-16,20H,3,6-11H2,(H,19,21)(H,22,23,24)/t14-,15-,16+,18-/m1/s1.
What are the key properties of [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid?
[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid has a molecular weight of 364.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid is sourced from PubChem (CID 68616826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).