[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid

C21H28N2O5S — CID 87881529

IUPAC[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESCON(C)C(=O)C1=CCC2C3CCc4cc(NS(=O)(=O)O)ccc4C3CC[C@]12C
InChIInChI=1S/C21H28N2O5S/c1-21-11-10-16-15-7-5-14(22-29(25,26)27)12-13(15)4-6-17(16)18(21)8-9-19(21)20(24)23(2)28-3/h5,7,9,12,16-18,22H,4,6,8,10-11H2,1-3H3,(H,25,26,27)/t16?,17?,18?,21-/m0/s1
InChIKeyZYJSYDSPAWYBTP-XPGIBRRYSA-N
MW420.53 g/mol
LogP3.31
Rot. Bonds4

About [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid

[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 87881529) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID87881529
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESCON(C)C(=O)C1=CCC2C3CCc4cc(NS(=O)(=O)O)ccc4C3CC[C@]12C
InChIInChI=1S/C21H28N2O5S/c1-21-11-10-16-15-7-5-14(22-29(25,26)27)12-13(15)4-6-17(16)18(21)8-9-19(21)20(24)23(2)28-3/h5,7,9,12,16-18,22H,4,6,8,10-11H2,1-3H3,(H,25,26,27)/t16?,17?,18?,21-/m0/s1
InChIKeyZYJSYDSPAWYBTP-XPGIBRRYSA-N
XLogP3.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate
CID 130416598
(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 12019233
N-(13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)formamide
CID 143023125
4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid
CID 10279198
N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine
CID 15858978
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135

Frequently Asked Questions

What is the IUPAC name of [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 87881529) is [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid is CON(C)C(=O)C1=CCC2C3CCc4cc(NS(=O)(=O)O)ccc4C3CC[C@]12C.
What is the InChIKey of [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is ZYJSYDSPAWYBTP-XPGIBRRYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-21-11-10-16-15-7-5-14(22-29(25,26)27)12-13(15)4-6-17(16)18(21)8-9-19(21)20(24)23(2)28-3/h5,7,9,12,16-18,22H,4,6,8,10-11H2,1-3H3,(H,25,26,27)/t16?,17?,18?,21-/m0/s1.
What are the key properties of [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 420.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 87881529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).